raw/materials_project/materials_project-part-138.jsonl

{"cif": "# generated using pymatgen\ndata_Si2N3\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   4.94681200\n_cell_length_b   5.38461468\n_cell_length_c   5.38461468\n_cell_angle_alpha   118.16474800\n_cell_angle_beta   90.00000000\n_cell_angle_gamma   90.00000000\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Si2N3\n_chemical_formula_sum   'Si4 N6'\n_cell_volume   126.44547939\n_cell_formula_units_Z   2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n  1  'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n  Si  Si0  1  0.50632900  0.02383700  0.66926100  1.0\n  Si  Si1  1  0.50632900  0.66926100  0.02383700  1.0\n  Si  Si2  1  0.00632900  0.97616300  0.33073900  1.0\n  Si  Si3  1  0.00632900  0.33073900  0.97616300  1.0\n  N  N4  1  0.16638900  0.10381600  0.65757400  1.0\n  N  N5  1  0.16638900  0.65757400  0.10381600  1.0\n  N  N6  1  0.66638900  0.89618400  0.34242600  1.0\n  N  N7  1  0.66638900  0.34242600  0.89618400  1.0\n  N  N8  1  0.02456400  0.22271600  0.22271600  1.0\n  N  N9  1  0.52456400  0.77728400  0.77728400  1.0\n", "composition": {"N": 6.0, "Si": 4.0}, "description": "", "elements": ["N", "Si"], "formula": "Si2N3", "identifiers": {"materials_project_id": "mp-1080623"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 2.578979629071761, "energy_above_hull": 0.35585812400000094, "formation_energy_per_atom": -0.877022441333331, "is_stable": false, "ordering": "FM", "theoretical": false, "total_magnetization": 1.970757, "volume": 126.44547939210858}, "record_id": "mp-1080623", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.946812, "alpha": 118.16474800338517, "b": 5.384614680871139, "beta": 90.0, "c": 5.384614680871139, "gamma": 90.0, "matrix": [[0.0, 0.0, -4.946812], [-2.766643, -4.619498, 0.0], [-2.766643, 4.619498, 0.0]], "pbc": [true, true, true], "volume": 126.44547939210858}, "properties": {}, "sites": [{"abc": [0.506329, 0.023837, 0.669261], "label": "Si", "properties": {"magmom": -0.01}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [-1.9175547300140001, 2.981534877152, -2.5047143731480004]}, {"abc": [0.506329, 0.669261, 0.023837], "label": "Si", "properties": {"magmom": -0.009}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [-1.9175547300140001, -2.981534877152, -2.5047143731480004]}, {"abc": [0.006329, 0.976163, 0.330739], "label": "Si", "properties": {"magmom": -0.01}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [-3.6157312699860005, -2.9815348771520003, -0.031308373148]}, {"abc": [0.006329, 0.330739, 0.976163], "label": "Si", "properties": {"magmom": -0.01}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [-3.6157312699860005, 2.9815348771520003, -0.031308373148]}, {"abc": [0.166389, 0.103816, 0.657574], "label": "N", "properties": {"magmom": 0.133}, "species": [{"element": "N", "occu": 1.0}], "xyz": [-2.1064943137700003, 2.558083973484, -0.8230951018680002]}, {"abc": [0.166389, 0.657574, 0.103816], "label": "N", "properties": {"magmom": 0.098}, "species": [{"element": "N", "occu": 1.0}], "xyz": [-2.1064943137700003, -2.558083973484, -0.8230951018680002]}, {"abc": [0.666389, 0.896184, 0.342426], "label": "N", "properties": {"magmom": 0.125}, "species": [{"element": "N", "occu": 1.0}], "xyz": [-3.4267916862300005, -2.5580839734840004, -3.2965011018680004]}, {"abc": [0.666389, 0.342426, 0.896184], "label": "N", "properties": {"magmom": 0.1}, "species": [{"element": "N", "occu": 1.0}], "xyz": [-3.4267916862300005, 2.5580839734840004, -3.2965011018680004]}, {"abc": [0.024564, 0.222716, 0.222716], "label": "N", "properties": {"magmom": 0.46}, "species": [{"element": "N", "occu": 1.0}], "xyz": [-1.232351324776, 0.0, -0.121513489968]}, {"abc": [0.524564, 0.777284, 0.777284], "label": "N", "properties": {"magmom": 0.465}, "species": [{"element": "N", "occu": 1.0}], "xyz": [-4.300934675224, 0.0, -2.5949194899680004]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Orthorhombic", "hall": "C 2c -2", "number": 36, "point_group": "mm2", "symbol": "Cmc2_1", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_Si3N2\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   6.70034400\n_cell_length_b   6.70034400\n_cell_length_c   6.70034400\n_cell_angle_alpha   90.00000000\n_cell_angle_beta   90.00000000\n_cell_angle_gamma   90.00000000\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Si3N2\n_chemical_formula_sum   'Si12 N8'\n_cell_volume   300.80932886\n_cell_formula_units_Z   4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n  1  'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n  Si  Si0  1  0.32172200  0.32172200  0.00000000  1.0\n  Si  Si1  1  0.67827800  0.67827800  0.00000000  1.0\n  Si  Si2  1  0.67827800  0.32172200  0.00000000  1.0\n  Si  Si3  1  0.32172200  0.67827800  0.00000000  1.0\n  Si  Si4  1  0.00000000  0.32172200  0.67827800  1.0\n  Si  Si5  1  0.00000000  0.67827800  0.32172200  1.0\n  Si  Si6  1  0.00000000  0.67827800  0.67827800  1.0\n  Si  Si7  1  0.00000000  0.32172200  0.32172200  1.0\n  Si  Si8  1  0.32172200  0.00000000  0.67827800  1.0\n  Si  Si9  1  0.67827800  0.00000000  0.32172200  1.0\n  Si  Si10  1  0.32172200  0.00000000  0.32172200  1.0\n  Si  Si11  1  0.67827800  0.00000000  0.67827800  1.0\n  N  N12  1  0.22141700  0.22141700  0.77858300  1.0\n  N  N13  1  0.77858300  0.77858300  0.77858300  1.0\n  N  N14  1  0.77858300  0.22141700  0.22141700  1.0\n  N  N15  1  0.22141700  0.77858300  0.22141700  1.0\n  N  N16  1  0.77858300  0.77858300  0.22141700  1.0\n  N  N17  1  0.22141700  0.22141700  0.22141700  1.0\n  N  N18  1  0.22141700  0.77858300  0.77858300  1.0\n  N  N19  1  0.77858300  0.22141700  0.77858300  1.0\n", "composition": {"N": 8.0, "Si": 12.0}, "description": "", "elements": ["N", "Si"], "formula": "Si3N2", "identifiers": {"materials_project_id": "mp-971682"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.12220000000000031, "density": 2.4790262445800484, "energy_above_hull": 0.25096445600000195, "formation_energy_per_atom": -0.6736959679999984, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0003642, "volume": 300.80932885859437}, "record_id": "mp-971682", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 6.700344, "alpha": 90.0, "b": 6.700344, "beta": 90.0, "c": 6.700344, "gamma": 90.0, "matrix": [[6.700344, 0.0, 0.0], [0.0, 6.700344, 0.0], [0.0, 0.0, 6.700344]], "pbc": [true, true, true], "volume": 300.80932885859437}, "properties": {}, "sites": [{"abc": [0.321722, 0.321722, 0.0], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [2.1556480723680003, 2.1556480723680003, 0.0]}, {"abc": [0.678278, 0.678278, 0.0], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [4.5446959276320005, 4.5446959276320005, 0.0]}, {"abc": [0.678278, 0.321722, 0.0], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [4.5446959276320005, 2.1556480723680003, 0.0]}, {"abc": [0.321722, 0.678278, 0.0], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [2.1556480723680003, 4.5446959276320005, 0.0]}, {"abc": [0.0, 0.321722, 0.678278], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [0.0, 2.1556480723680003, 4.5446959276320005]}, {"abc": [0.0, 0.678278, 0.321722], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [0.0, 4.5446959276320005, 2.1556480723680003]}, {"abc": [0.0, 0.678278, 0.678278], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [0.0, 4.5446959276320005, 4.5446959276320005]}, {"abc": [0.0, 0.321722, 0.321722], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [0.0, 2.1556480723680003, 2.1556480723680003]}, {"abc": [0.321722, 0.0, 0.678278], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [2.1556480723680003, 0.0, 4.5446959276320005]}, {"abc": [0.678278, 0.0, 0.321722], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [4.5446959276320005, 0.0, 2.1556480723680003]}, {"abc": [0.321722, 0.0, 0.321722], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [2.1556480723680003, 0.0, 2.1556480723680003]}, {"abc": [0.678278, 0.0, 0.678278], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [4.5446959276320005, 0.0, 4.5446959276320005]}, {"abc": [0.221417, 0.221417, 0.778583], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [1.4835700674480001, 1.4835700674480001, 5.216773932552001]}, {"abc": [0.778583, 0.778583, 0.778583], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [5.216773932552001, 5.216773932552001, 5.216773932552001]}, {"abc": [0.778583, 0.221417, 0.221417], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [5.216773932552001, 1.4835700674480001, 1.4835700674480001]}, {"abc": [0.221417, 0.778583, 0.221417], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [1.4835700674480001, 5.216773932552001, 1.4835700674480001]}, {"abc": [0.778583, 0.778583, 0.221417], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [5.216773932552001, 5.216773932552001, 1.4835700674480001]}, {"abc": [0.221417, 0.221417, 0.221417], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [1.4835700674480001, 1.4835700674480001, 1.4835700674480001]}, {"abc": [0.221417, 0.778583, 0.778583], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [1.4835700674480001, 5.216773932552001, 5.216773932552001]}, {"abc": [0.778583, 0.221417, 0.778583], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [5.216773932552001, 1.4835700674480001, 5.216773932552001]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Cubic", "hall": "-P 4 2 3", "number": 221, "point_group": "m-3m", "symbol": "Pm-3m", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_Si3N4\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   7.60454420\n_cell_length_b   7.60454467\n_cell_length_c   2.90519908\n_cell_angle_alpha   90.00000000\n_cell_angle_beta   90.00000000\n_cell_angle_gamma   119.99999909\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Si3N4\n_chemical_formula_sum   'Si6 N8'\n_cell_volume   145.49663109\n_cell_formula_units_Z   2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n  1  'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n  Si  Si0  1  0.23108242  0.82494614  0.75000000  1.0\n  Si  Si1  1  0.40613627  0.23108242  0.25000000  1.0\n  Si  Si2  1  0.82494614  0.59386373  0.25000000  1.0\n  Si  Si3  1  0.17505386  0.40613627  0.75000000  1.0\n  Si  Si4  1  0.59386373  0.76891758  0.75000000  1.0\n  Si  Si5  1  0.76891758  0.17505386  0.25000000  1.0\n  N  N6  1  0.33333300  0.66666700  0.75000000  1.0\n  N  N7  1  0.66666700  0.33333300  0.25000000  1.0\n  N  N8  1  0.96919448  0.66985339  0.75000000  1.0\n  N  N9  1  0.29934008  0.96919448  0.25000000  1.0\n  N  N10  1  0.66985339  0.70065992  0.25000000  1.0\n  N  N11  1  0.33014661  0.29934008  0.75000000  1.0\n  N  N12  1  0.03080552  0.33014661  0.25000000  1.0\n  N  N13  1  0.70065992  0.03080552  0.75000000  1.0\n", "composition": {"N": 8.0, "Si": 6.0}, "description": "", "elements": ["N", "Si"], "formula": "Si3N4", "identifiers": {"materials_project_id": "mp-988"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 4.2503, "density": 3.2020796443326165, "energy_above_hull": 0.0, "formation_energy_per_atom": -1.3209434628571444, "is_stable": true, "ordering": "Unknown", "theoretical": false, "total_magnetization": 0.0, "volume": 145.49663109055865}, "record_id": "mp-988", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 7.604544200000063, "alpha": 90.0, "b": 7.6045446714657094, "beta": 90.0, "c": 2.90519908, "gamma": 119.99999909139231, "matrix": [[7.6045442, 9.8e-07, 0.0], [-3.80227308, 6.58572844, -0.0], [-0.0, -0.0, 2.90519908]], "pbc": [true, true, true], "volume": 145.49663109055865}, "properties": {}, "sites": [{"abc": [0.23108242, 0.82494614, 0.75], "label": "Si", "properties": {}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [-1.379394023838947, 5.432871482126993, 2.1788993100000003]}, {"abc": [0.40613627, 0.23108242, 0.25], "label": "Si", "properties": {}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [2.2098427516108807, 1.5218464633915694, 0.72629977]}, {"abc": [0.82494614, 0.59386373, 0.25], "label": "Si", "properties": {}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [4.015307310481999, 3.9110260645926984, 0.72629977]}, {"abc": [0.17505386, 0.40613627, 0.75], "label": "Si", "properties": {}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [-0.21303619048199973, 2.6747033554073014, 2.1788993100000003]}, {"abc": [0.59386373, 0.76891758, 0.75], "label": "Si", "properties": {}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [1.59242836838912, 5.06388295660843, 2.1788993100000003]}, {"abc": [0.76891758, 0.17505386, 0.25], "label": "Si", "properties": {}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [5.181665143838947, 1.1528579378730066, 0.72629977]}, {"abc": [0.333333, 0.666667, 0.75], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [-4.455605759901005e-06, 4.39048814857582, 2.1788993100000003]}, {"abc": [0.666667, 0.333333, 0.25], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [3.8022755756057607, 2.19524127142418, 0.72629977]}, {"abc": [0.96919448, 0.66985339, 0.75], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [4.823316749212275, 4.411473470964001, 2.1788993100000003]}, {"abc": [0.29934008, 0.96919448, 0.25], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [-1.4087972113970624, 6.382851944180289, 0.72629977]}, {"abc": [0.66985339, 0.70065992, 0.25], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [2.4298293597238847, 4.614356618368447, 0.72629977]}, {"abc": [0.33014661, 0.29934008, 0.75], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [1.3724417602761156, 1.971372801631553, 2.1788993100000003]}, {"abc": [0.03080552, 0.33014661, 0.25], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [-1.021045629212275, 2.174255949035998, 0.72629977]}, {"abc": [0.70065992, 0.03080552, 0.75], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [5.211068331397062, 0.20287747581971038, 2.1788993100000003]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Hexagonal", "hall": "-P 6c", "number": 176, "point_group": "6/m", "symbol": "P6_3/m", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_Si3N4\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   5.50654880\n_cell_length_b   5.50654880\n_cell_length_c   5.50654880\n_cell_angle_alpha   60.00000000\n_cell_angle_beta   60.00000000\n_cell_angle_gamma   60.00000000\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Si3N4\n_chemical_formula_sum   'Si6 N8'\n_cell_volume   118.06562763\n_cell_formula_units_Z   2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n  1  'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n  Si  Si0  1  0.62500000  0.62500000  0.12500000  1.0\n  Si  Si1  1  0.62500000  0.12500000  0.62500000  1.0\n  Si  Si2  1  0.12500000  0.62500000  0.62500000  1.0\n  Si  Si3  1  0.62500000  0.62500000  0.62500000  1.0\n  Si  Si4  1  0.25000000  0.25000000  0.25000000  1.0\n  Si  Si5  1  0.00000000  0.00000000  0.00000000  1.0\n  N  N6  1  0.86756300  0.86756300  0.86756300  1.0\n  N  N7  1  0.85268800  0.38243700  0.38243700  1.0\n  N  N8  1  0.38243700  0.38243700  0.85268800  1.0\n  N  N9  1  0.38243700  0.85268800  0.38243700  1.0\n  N  N10  1  0.86756300  0.86756300  0.39731200  1.0\n  N  N11  1  0.86756300  0.39731200  0.86756300  1.0\n  N  N12  1  0.38243700  0.38243700  0.38243700  1.0\n  N  N13  1  0.39731200  0.86756300  0.86756300  1.0\n", "composition": {"N": 8.0, "Si": 6.0}, "description": "", "elements": ["N", "Si"], "formula": "Si3N4", "identifiers": {"materials_project_id": "mp-2075"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 3.3308, "density": 3.9460409442073376, "energy_above_hull": 0.1471396700000014, "formation_energy_per_atom": -1.173803792857143, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0, "volume": 118.06562763064186}, "record_id": "mp-2075", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.506548803656242, "alpha": 59.99999999999999, "b": 5.506548803656242, "beta": 59.99999999999999, "c": 5.506548803656242, "gamma": 59.99999999999999, "matrix": [[0.0, 3.893718, 3.893718], [3.893718, 0.0, 3.893718], [3.893718, 3.893718, 0.0]], "pbc": [true, true, true], "volume": 118.06562763064186}, "properties": {}, "sites": [{"abc": [0.625, 0.625, 0.125], "label": "Si", "properties": {"magmom": 0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [2.9202885, 2.9202885, 4.8671475]}, {"abc": [0.625, 0.125, 0.625], "label": "Si", "properties": {"magmom": 0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [2.9202885, 4.8671475, 2.9202885]}, {"abc": [0.125, 0.625, 0.625], "label": "Si", "properties": {"magmom": 0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [4.8671475, 2.9202885, 2.9202885]}, {"abc": [0.625, 0.625, 0.625], "label": "Si", "properties": {"magmom": 0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [4.8671475, 4.8671475, 4.8671475]}, {"abc": [0.25, 0.25, 0.25], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [1.946859, 1.946859, 1.946859]}, {"abc": [0.0, 0.0, 0.0], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.867563, 0.867563, 0.867563], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [6.756091338467999, 6.756091338467999, 6.756091338467999]}, {"abc": [0.852688, 0.382437, 0.382437], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [2.978203661532, 4.8092284447499996, 4.8092284447499996]}, {"abc": [0.382437, 0.382437, 0.852688], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [4.8092284447499996, 4.8092284447499996, 2.978203661532]}, {"abc": [0.382437, 0.852688, 0.382437], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [4.8092284447499996, 2.978203661532, 4.8092284447499996]}, {"abc": [0.867563, 0.867563, 0.397312], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [4.92506655525, 4.92506655525, 6.756091338467999]}, {"abc": [0.867563, 0.397312, 0.867563], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [4.92506655525, 6.756091338467999, 4.92506655525]}, {"abc": [0.382437, 0.382437, 0.382437], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [2.978203661532, 2.978203661532, 2.978203661532]}, {"abc": [0.397312, 0.867563, 0.867563], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [6.756091338467999, 4.92506655525, 4.92506655525]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Cubic", "hall": "F 4d 2 3 -1d", "number": 227, "point_group": "m-3m", "symbol": "Fd-3m", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_Si3N4\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   7.75216938\n_cell_length_b   7.75231902\n_cell_length_c   5.61885196\n_cell_angle_alpha   90.00113541\n_cell_angle_beta   90.00009886\n_cell_angle_gamma   120.00288814\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Si3N4\n_chemical_formula_sum   'Si12 N16'\n_cell_volume   292.42902133\n_cell_formula_units_Z   4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n  1  'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n  Si  Si0  1  0.08194295  0.56967730  0.19639718  1.0\n  Si  Si1  1  0.48765980  0.91797367  0.19632482  1.0\n  Si  Si2  1  0.91387376  0.16727090  0.98847927  1.0\n  Si  Si3  1  0.56969795  0.08196973  0.69633305  1.0\n  Si  Si4  1  0.08614748  0.25342016  0.48846905  1.0\n  Si  Si5  1  0.16727227  0.91388606  0.48844407  1.0\n  Si  Si6  1  0.43027306  0.51232874  0.19621747  1.0\n  Si  Si7  1  0.74660292  0.83273085  0.48834894  1.0\n  Si  Si8  1  0.91801529  0.48768904  0.69639262  1.0\n  Si  Si9  1  0.51235082  0.43028155  0.69621394  1.0\n  Si  Si10  1  0.83273211  0.74661845  0.98835678  1.0\n  Si  Si11  1  0.25342714  0.08615076  0.98842568  1.0\n  N  N12  1  0.34455661  0.39008463  0.46906888  1.0\n  N  N13  1  0.04553717  0.65547847  0.46923354  1.0\n  N  N14  1  0.39010237  0.34455444  0.96906532  1.0\n  N  N15  1  0.60989362  0.95441213  0.46916457  1.0\n  N  N16  1  0.00001998  0.00001973  0.98900807  1.0\n  N  N17  1  0.99648297  0.31481679  0.73484545  1.0\n  N  N18  1  0.00000806  0.00001881  0.48900836  1.0\n  N  N19  1  0.66669869  0.33329280  0.64074727  1.0\n  N  N20  1  0.68160746  0.68527730  0.23464202  1.0\n  N  N21  1  0.65546389  0.04551855  0.96917387  1.0\n  N  N22  1  0.95441688  0.60990772  0.96922766  1.0\n  N  N23  1  0.33326093  0.66665132  0.14074341  1.0\n  N  N24  1  0.00351565  0.31834364  0.23485088  1.0\n  N  N25  1  0.31836574  0.00356362  0.73478478  1.0\n  N  N26  1  0.68528252  0.68161728  0.73464333  1.0\n  N  N27  1  0.31478692  0.99644454  0.23478171  1.0\n", "composition": {"N": 16.0, "Si": 12.0}, "description": "", "elements": ["N", "Si"], "formula": "Si3N4", "identifiers": {"materials_project_id": "mp-2245"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 4.6579999999999995, "density": 3.1863581707089885, "energy_above_hull": 0.003539623571429118, "formation_energy_per_atom": -1.317403839285715, "is_stable": false, "ordering": "Unknown", "theoretical": false, "total_magnetization": 0.0, "volume": 292.42902133025774}, "record_id": "mp-2245", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 7.752169378935406, "alpha": 90.00113541027197, "b": 7.752319018342503, "beta": 90.00009885554418, "c": 5.618851959076325, "gamma": 120.00288814036473, "matrix": [[7.75216937, -0.00023479, -0.00028881], [-3.87629451, 6.71362688, 0.00226937], [0.00019958, -0.00191265, 5.61885163]], "pbc": [true, true, true], "volume": 292.42902133025774}, "properties": {}, "sites": [{"abc": [0.08194295, 0.5696773, 0.19639718], "label": "Si", "properties": {}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [-1.5729621664349973, 3.824205955754267, 1.104795757601315]}, {"abc": [0.4876598, 0.91797367, 0.19632482], "label": "Si", "properties": {}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [0.22212424970234965, 6.1624427077328345, 1.1050624157471065]}, {"abc": [0.91387376, 0.1672709, 0.98847927], "label": "Si", "properties": {}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [6.436310179658678, 1.1208892271859159, 5.554234021142417]}, {"abc": [0.56969795, 0.08196973, 0.69633305], "label": "Si", "properties": {}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [4.0987951579067285, 0.5488485818845794, 3.912613578196602]}, {"abc": [0.08614748, 0.25342016, 0.48846905], "label": "Si", "properties": {}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [-0.314403830519635, 1.7004139012145891, 2.745185341651852]}, {"abc": [0.16727227, 0.91388606, 0.48844407], "label": "Si", "properties": {}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [-2.24567106553167, 6.134516521266534, 2.7465203945870176]}, {"abc": [0.43027306, 0.51232874, 0.19621747], "label": "Si", "properties": {}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [1.3496517153736172, 3.439107681104778, 1.1035552474542112]}, {"abc": [0.74660292, 0.83273085, 0.48834894], "label": "Si", "properties": {}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [2.559979730495371, 5.5895348828655695, 2.745634385547511]}, {"abc": [0.91801529, 0.48768904, 0.69639262], "label": "Si", "properties": {}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [5.226322650029597, 3.2726147518708135, 3.9137684228877707]}, {"abc": [0.51235082, 0.43028155, 0.69621394], "label": "Si", "properties": {}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [2.304071273857238, 2.887297871606695, 3.9127513275985217]}, {"abc": [0.83273211, 0.74661845, 0.98835678], "label": "Si", "properties": {}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [3.5615646140039128, 5.010431797256563, 5.554883956475739]}, {"abc": [0.25342714, 0.08615076, 0.98842568], "label": "Si", "properties": {}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [1.6308616642115885, 0.5764340435333762, 5.553939558859776]}, {"abc": [0.34455661, 0.39008463, 0.46906888], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [1.1590719053357248, 2.6179045944030603, 2.6364141759325235]}, {"abc": [0.04553717, 0.65547847, 0.46923354], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [-2.187722090583804, 4.3997297042508485, 2.6380280126650666]}, {"abc": [0.39010237, 0.34455444, 0.96906532], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [1.6887385657668477, 2.3112648750875966, 5.445703508902494]}, {"abc": [0.60989362, 0.95441213, 0.46916457], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [1.0285097759908937, 6.406526386028204, 2.638155879761815]}, {"abc": [1.998e-05, 1.973e-05, 0.98900807], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [0.0002757952839409, -0.0017591711178473, 5.5570896452069]}, {"abc": [0.99648297, 0.31481679, 0.73484545], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [6.504728823482717, 2.1119229972328464, 4.12941419606274]}, {"abc": [8.06e-06, 1.881e-05, 0.48900836], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [8.716567387790001e-05, -0.0008090204105485998, 2.7476654610286677]}, {"abc": [0.66669869, 0.3332928, 0.64074727], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [3.8765479931147437, 2.236221441539073, 3.6008276578904272]}, {"abc": [0.68160746, 0.6852773, 0.23464202], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [2.627646667812229, 4.600087278858736, 1.319776989239271]}, {"abc": [0.65546389, 0.04551855, 0.96917387], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [4.905017213451863, 0.3035869740494354, 5.445558173108651]}, {"abc": [0.95441688, 0.60990772, 0.96922766], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [5.0348127951607315, 4.09261498248836, 5.44705487837551]}, {"abc": [0.33326093, 0.66665132, 0.14074341], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [-0.0006135884667714505, 4.4753007823225905, 0.7922329681071335]}, {"abc": [0.00351565, 0.31834364, 0.23485088], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [-1.2066929182411454, 2.1367904056059475, 1.3203136740463648]}, {"abc": [0.31836574, 0.00356362, 0.73478478], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [2.4543581457900503, 0.022444679820543996, 4.128562798765142]}, {"abc": [0.68528252, 0.68161728, 0.73464333], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [2.670423461071081, 4.574558079832491, 4.12920079760124]}, {"abc": [0.31478692, 0.99644454, 0.23478171], "label": "N", "properties": {}, "species": [{"element": "N", "occu": 1.0}], "xyz": [-1.4221841228871532, 6.689233884114657, 1.321373981663062]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Trigonal", "hall": "P 3 -2c", "number": 159, "point_group": "3m", "symbol": "P31c", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_Si3N4\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   5.61902743\n_cell_length_b   5.61902743\n_cell_length_c   5.61902743\n_cell_angle_alpha   109.47122063\n_cell_angle_beta   109.47122063\n_cell_angle_gamma   109.47122063\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Si3N4\n_chemical_formula_sum   'Si6 N8'\n_cell_volume   136.57196749\n_cell_formula_units_Z   2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n  1  'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n  Si  Si0  1  0.37500000  0.25000000  0.62500000  1.0\n  Si  Si1  1  0.62500000  0.37500000  0.25000000  1.0\n  Si  Si2  1  0.87500000  0.12500000  0.75000000  1.0\n  Si  Si3  1  0.25000000  0.62500000  0.37500000  1.0\n  Si  Si4  1  0.75000000  0.87500000  0.12500000  1.0\n  Si  Si5  1  0.12500000  0.75000000  0.87500000  1.0\n  N  N6  1  0.50000000  0.00000000  0.06275000  1.0\n  N  N7  1  0.56275000  0.50000000  0.00000000  1.0\n  N  N8  1  0.93725000  0.93725000  0.93725000  1.0\n  N  N9  1  0.00000000  0.56275000  0.50000000  1.0\n  N  N10  1  0.43725000  0.43725000  0.43725000  1.0\n  N  N11  1  0.00000000  0.06275000  0.50000000  1.0\n  N  N12  1  0.50000000  0.00000000  0.56275000  1.0\n  N  N13  1  0.06275000  0.50000000  0.00000000  1.0\n", "composition": {"N": 8.0, "Si": 6.0}, "description": "", "elements": ["N", "Si"], "formula": "Si3N4", "identifiers": {"materials_project_id": "mp-11607"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 4.0310999999999995, "density": 3.41132817576264, "energy_above_hull": 0.09949754000000155, "formation_energy_per_atom": -1.2214459228571428, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 7.1e-05, "volume": 136.57196749471183}, "record_id": "mp-11607", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 5.61902743122215, "alpha": 109.47122063449069, "b": 5.61902743122215, "beta": 109.47122063449069, "c": 5.61902743122215, "gamma": 109.47122063449069, "matrix": [[-3.244147, 3.244147, 3.244147], [3.244147, -3.244147, 3.244147], [3.244147, 3.244147, -3.244147]], "pbc": [true, true, true], "volume": 136.57196749471183}, "properties": {}, "sites": [{"abc": [0.375, 0.25, 0.625], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [1.6220734999999997, 2.4331102499999995, 0.0]}, {"abc": [0.625, 0.375, 0.25], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [2.220446049250313e-16, 1.6220734999999997, 2.43311025]}, {"abc": [0.875, 0.125, 0.75], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [-4.440892098500626e-16, 4.866220500000001, 0.81103675]}, {"abc": [0.25, 0.625, 0.375], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [2.4331102499999995, 2.220446049250313e-16, 1.6220734999999997]}, {"abc": [0.75, 0.875, 0.125], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [0.8110367500000002, -2.220446049250313e-16, 4.866220500000001]}, {"abc": [0.125, 0.75, 0.875], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [4.8662205, 0.8110367500000004, 0.0]}, {"abc": [0.5, 0.0, 0.06275], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [-1.41850327575, 1.8256437242499999, 1.41850327575]}, {"abc": [0.56275, 0.5, 0.0], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [-0.20357022424999993, 0.20357022424999993, 3.44771722425]}, {"abc": [0.93725, 0.93725, 0.93725], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [3.04057677575, 3.04057677575, 3.04057677575]}, {"abc": [0.0, 0.56275, 0.5], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [3.44771722425, -0.20357022424999993, 0.20357022424999993]}, {"abc": [0.43725, 0.43725, 0.43725], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [1.41850327575, 1.41850327575, 1.41850327575]}, {"abc": [0.0, 0.06275, 0.5], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [1.8256437242499999, 1.41850327575, -1.41850327575]}, {"abc": [0.5, 0.0, 0.56275], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [0.20357022424999993, 3.44771722425, -0.20357022424999993]}, {"abc": [0.06275, 0.5, 0.0], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [1.41850327575, -1.41850327575, 1.8256437242499999]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Cubic", "hall": "I -4bd 2c 3", "number": 220, "point_group": "-43m", "symbol": "I-43d", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_Si3N4\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   6.20614952\n_cell_length_b   6.20614952\n_cell_length_c   3.97691200\n_cell_angle_alpha   90.00000000\n_cell_angle_beta   90.00000000\n_cell_angle_gamma   119.99999483\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Si3N4\n_chemical_formula_sum   'Si6 N8'\n_cell_volume   132.65423022\n_cell_formula_units_Z   2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n  1  'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n  Si  Si0  1  0.17082200  0.82917800  0.25000000  1.0\n  Si  Si1  1  0.17082200  0.34164300  0.25000000  1.0\n  Si  Si2  1  0.65835700  0.82917800  0.25000000  1.0\n  Si  Si3  1  0.34164300  0.17082200  0.75000000  1.0\n  Si  Si4  1  0.82917800  0.65835700  0.75000000  1.0\n  Si  Si5  1  0.82917800  0.17082200  0.75000000  1.0\n  N  N6  1  0.15702500  0.84297500  0.75000000  1.0\n  N  N7  1  0.33333300  0.66666700  0.25000000  1.0\n  N  N8  1  0.15702500  0.31405000  0.75000000  1.0\n  N  N9  1  0.68595000  0.84297500  0.75000000  1.0\n  N  N10  1  0.31405000  0.15702500  0.25000000  1.0\n  N  N11  1  0.84297500  0.68595000  0.25000000  1.0\n  N  N12  1  0.66666700  0.33333300  0.75000000  1.0\n  N  N13  1  0.84297500  0.15702500  0.25000000  1.0\n", "composition": {"N": 8.0, "Si": 6.0}, "description": "", "elements": ["N", "Si"], "formula": "Si3N4", "identifiers": {"materials_project_id": "mp-40793"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 1.8207000000000004, "density": 3.5120764709647427, "energy_above_hull": 0.49511214214285815, "formation_energy_per_atom": -0.8258313207142862, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0, "volume": 132.65423022126643}, "record_id": "mp-40793", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 6.206149515288364, "alpha": 90.0, "b": 6.206149515288364, "beta": 90.0, "c": 3.976912, "gamma": 119.99999483282444, "matrix": [[3.103075, -5.374683, 0.0], [3.103075, 5.374683, 0.0], [0.0, 0.0, 3.976912]], "pbc": [true, true, true], "volume": 132.65423022126643}, "properties": {}, "sites": [{"abc": [0.170822, 0.829178, 0.25], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [3.1030749999999996, 3.538454801148, 0.994228]}, {"abc": [0.170822, 0.341643, 0.25], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [1.590217329875, 0.918108724743, 0.994228]}, {"abc": [0.658357, 0.829178, 0.25], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [4.615932670125, 0.9181087247430004, 0.994228]}, {"abc": [0.341643, 0.170822, 0.75], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [1.590217329875, -0.918108724743, 2.982684]}, {"abc": [0.829178, 0.658357, 0.75], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [4.615932670125, -0.9181087247430004, 2.982684]}, {"abc": [0.829178, 0.170822, 0.75], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [3.1030749999999996, -3.538454801148, 2.982684]}, {"abc": [0.157025, 0.842975, 0.75], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [3.103075, 3.68676380385, 2.982684]}, {"abc": [0.333333, 0.666667, 0.25], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [3.1030750000000005, 1.791564583122, 0.994228]}, {"abc": [0.157025, 0.31405, 0.75], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [1.461781055625, 0.843959598075, 2.982684]}, {"abc": [0.68595, 0.842975, 0.75], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [4.744368944375, 0.8439595980750001, 2.982684]}, {"abc": [0.31405, 0.157025, 0.25], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [1.461781055625, -0.843959598075, 0.994228]}, {"abc": [0.842975, 0.68595, 0.25], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [4.744368944375, -0.8439595980750001, 0.994228]}, {"abc": [0.666667, 0.333333, 0.75], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [3.1030750000000005, -1.791564583122, 2.982684]}, {"abc": [0.842975, 0.157025, 0.25], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [3.103075, -3.68676380385, 0.994228]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Hexagonal", "hall": "-P 6c 2c", "number": 194, "point_group": "6/mmm", "symbol": "P6_3/mmc", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_Si3N4\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   7.41495217\n_cell_length_b   7.41495217\n_cell_length_c   6.25114300\n_cell_angle_alpha   90.00000000\n_cell_angle_beta   90.00000000\n_cell_angle_gamma   120.00000155\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Si3N4\n_chemical_formula_sum   'Si12 N16'\n_cell_volume   297.65060327\n_cell_formula_units_Z   4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n  1  'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n  Si  Si0  1  0.10981900  0.48944000  0.75177300  1.0\n  Si  Si1  1  0.89018100  0.37962100  0.25177300  1.0\n  Si  Si2  1  0.51056000  0.62037900  0.75177300  1.0\n  Si  Si3  1  0.23723800  0.17279800  0.53093800  1.0\n  Si  Si4  1  0.76276200  0.93556000  0.03093800  1.0\n  Si  Si5  1  0.17279800  0.23723800  0.03093800  1.0\n  Si  Si6  1  0.62037900  0.51056000  0.25177300  1.0\n  Si  Si7  1  0.37962100  0.89018100  0.75177300  1.0\n  Si  Si8  1  0.48944000  0.10981900  0.25177300  1.0\n  Si  Si9  1  0.82720200  0.06444000  0.53093800  1.0\n  Si  Si10  1  0.93556000  0.76276200  0.53093800  1.0\n  Si  Si11  1  0.06444000  0.82720200  0.03093800  1.0\n  N  N12  1  0.62018300  0.65969000  0.02041100  1.0\n  N  N13  1  0.35529800  0.30380700  0.25841600  1.0\n  N  N14  1  0.65969000  0.62018300  0.52041100  1.0\n  N  N15  1  0.05149100  0.69619300  0.75841600  1.0\n  N  N16  1  0.34031000  0.96049200  0.02041100  1.0\n  N  N17  1  0.69619300  0.05149100  0.25841600  1.0\n  N  N18  1  0.00000000  0.00000000  0.38403500  1.0\n  N  N19  1  0.03950800  0.37981700  0.02041100  1.0\n  N  N20  1  0.30380700  0.35529800  0.75841600  1.0\n  N  N21  1  0.00000000  0.00000000  0.18134900  1.0\n  N  N22  1  0.37981700  0.03950800  0.52041100  1.0\n  N  N23  1  0.64470200  0.94850900  0.75841600  1.0\n  N  N24  1  0.96049200  0.34031000  0.52041100  1.0\n  N  N25  1  0.94850900  0.64470200  0.25841600  1.0\n  N  N26  1  0.00000000  0.00000000  0.88403500  1.0\n  N  N27  1  0.00000000  0.00000000  0.68134900  1.0\n", "composition": {"N": 16.0, "Si": 12.0}, "description": "", "elements": ["N", "Si"], "formula": "Si3N4", "identifiers": {"materials_project_id": "mp-568867"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 2.3000999999999996, "density": 3.13046098756636, "energy_above_hull": 0.7068889746428564, "formation_energy_per_atom": -0.6140544882142872, "is_stable": false, "ordering": "NM", "theoretical": false, "total_magnetization": 0.0010406, "volume": 297.65060327184403}, "record_id": "mp-568867", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 7.414952173341713, "alpha": 90.0, "b": 7.414952173341713, "beta": 90.0, "c": 6.251143, "gamma": 120.00000154663108, "matrix": [[3.707476, -6.421537, 0.0], [3.707476, 6.421537, 0.0], [0.0, 0.0, 6.251143]], "pbc": [true, true, true], "volume": 297.65060327184403}, "properties": {}, "sites": [{"abc": [0.109819, 0.48944, 0.751773], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [2.221738360284, 2.437750297477, 4.699440526539]}, {"abc": [0.890181, 0.379621, 0.251773], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [4.7077604397520005, -3.2785799307200003, 1.573869026539]}, {"abc": [0.51056, 0.620379, 0.751773], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [4.192929199964, 0.7052067718030002, 4.699440526539]}, {"abc": [0.237238, 0.172798, 0.530938], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [1.5201986291360001, -0.41380384427999983, 3.318969362134]}, {"abc": [0.762762, 0.93556, 0.030938], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [6.296488055272, 1.1096287505259994, 0.193397862134]}, {"abc": [0.172798, 0.237238, 0.030938], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [1.5201986291360001, 0.41380384427999983, 0.193397862134]}, {"abc": [0.620379, 0.51056, 0.251773], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [4.192929199964, -0.7052067718030002, 1.573869026539]}, {"abc": [0.379621, 0.890181, 0.751773], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [4.7077604397520005, 3.2785799307200003, 4.699440526539]}, {"abc": [0.48944, 0.109819, 0.251773], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [2.221738360284, -2.437750297477, 1.573869026539]}, {"abc": [0.827202, 0.06444, 0.530938], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [3.3057413155920004, -4.898104405193999, 3.318969362134]}, {"abc": [0.93556, 0.762762, 0.530938], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [6.296488055272, -1.1096287505259994, 3.318969362134]}, {"abc": [0.06444, 0.827202, 0.030938], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [3.3057413155920004, 4.898104405193999, 0.193397862134]}, {"abc": [0.620183, 0.65969, 0.020411], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [4.745098430548, 0.2536956622590001, 0.127592079773]}, {"abc": [0.355298, 0.303807, 0.258416], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [2.44361596898, -0.33065136166699993, 1.6153953694879999]}, {"abc": [0.65969, 0.620183, 0.520411], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [4.745098430548, -0.2536956622590001, 3.2531635797729996]}, {"abc": [0.051491, 0.696193, 0.758416], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [2.772020485584, 4.139977746974, 4.740966869488]}, {"abc": [0.34031, 0.960492, 0.020411], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [4.822692195752, 3.982521659734, 0.127592079773]}, {"abc": [0.696193, 0.051491, 0.258416], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [2.772020485584, -4.139977746974, 1.6153953694879999]}, {"abc": [0.0, 0.0, 0.384035], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [0.0, 0.0, 2.400657702005]}, {"abc": [0.039508, 0.379817, 0.020411], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [1.5546373737000003, 2.185306834933, 0.127592079773]}, {"abc": [0.303807, 0.355298, 0.758416], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [2.44361596898, 0.33065136166699993, 4.740966869488]}, {"abc": [0.0, 0.0, 0.181349], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [0.0, 0.0, 1.1336385319070001]}, {"abc": [0.379817, 0.039508, 0.520411], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [1.5546373737000003, -2.185306834933, 3.2531635797729996]}, {"abc": [0.644702, 0.948509, 0.758416], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [5.9067915454360005, 1.950907891359, 4.740966869488]}, {"abc": [0.960492, 0.34031, 0.520411], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [4.822692195752, -3.982521659734, 3.2531635797729996]}, {"abc": [0.948509, 0.644702, 0.258416], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [5.9067915454360005, -1.950907891359, 1.6153953694879999]}, {"abc": [0.0, 0.0, 0.884035], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [0.0, 0.0, 5.526229202005]}, {"abc": [0.0, 0.0, 0.681349], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [0.0, 0.0, 4.259210031907]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Trigonal", "hall": "P 3 -2c", "number": 159, "point_group": "3m", "symbol": "P31c", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_Si3N4\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   12.52608181\n_cell_length_b   12.52608181\n_cell_length_c   8.09143100\n_cell_angle_alpha   90.00000000\n_cell_angle_beta   90.00000000\n_cell_angle_gamma   119.99999899\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Si3N4\n_chemical_formula_sum   'Si18 N24'\n_cell_volume   1099.47778453\n_cell_formula_units_Z   6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n  1  'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n  Si  Si0  1  0.01050500  0.23837500  0.09790600  1.0\n  Si  Si1  1  0.16345400  0.12284900  0.25000000  1.0\n  Si  Si2  1  0.04060600  0.16345400  0.75000000  1.0\n  Si  Si3  1  0.95939400  0.83654600  0.25000000  1.0\n  Si  Si4  1  0.77213000  0.01050500  0.59790600  1.0\n  Si  Si5  1  0.83654600  0.87715100  0.75000000  1.0\n  Si  Si6  1  0.77213000  0.01050500  0.90209400  1.0\n  Si  Si7  1  0.12284900  0.95939400  0.75000000  1.0\n  Si  Si8  1  0.76162500  0.77213000  0.40209400  1.0\n  Si  Si9  1  0.23837500  0.22787000  0.90209400  1.0\n  Si  Si10  1  0.01050500  0.23837500  0.40209400  1.0\n  Si  Si11  1  0.76162500  0.77213000  0.09790600  1.0\n  Si  Si12  1  0.98949500  0.76162500  0.90209400  1.0\n  Si  Si13  1  0.87715100  0.04060600  0.25000000  1.0\n  Si  Si14  1  0.22787000  0.98949500  0.09790600  1.0\n  Si  Si15  1  0.98949500  0.76162500  0.59790600  1.0\n  Si  Si16  1  0.22787000  0.98949500  0.40209400  1.0\n  Si  Si17  1  0.23837500  0.22787000  0.59790600  1.0\n  N  N18  1  0.31587300  0.98153200  0.25000000  1.0\n  N  N19  1  0.14449100  0.10393000  0.75000000  1.0\n  N  N20  1  0.09862800  0.24685500  0.57014600  1.0\n  N  N21  1  0.68412700  0.01846800  0.75000000  1.0\n  N  N22  1  0.66565900  0.68412700  0.25000000  1.0\n  N  N23  1  0.24685500  0.14822700  0.42985400  1.0\n  N  N24  1  0.24685500  0.14822700  0.07014600  1.0\n  N  N25  1  0.10393000  0.95944000  0.25000000  1.0\n  N  N26  1  0.85550900  0.89607000  0.25000000  1.0\n  N  N27  1  0.89607000  0.04056000  0.75000000  1.0\n  N  N28  1  0.14822700  0.90137200  0.57014600  1.0\n  N  N29  1  0.33434100  0.31587300  0.75000000  1.0\n  N  N30  1  0.90137200  0.75314500  0.07014600  1.0\n  N  N31  1  0.01846800  0.33434100  0.25000000  1.0\n  N  N32  1  0.85177300  0.09862800  0.07014600  1.0\n  N  N33  1  0.09862800  0.24685500  0.92985400  1.0\n  N  N34  1  0.75314500  0.85177300  0.57014600  1.0\n  N  N35  1  0.75314500  0.85177300  0.92985400  1.0\n  N  N36  1  0.14822700  0.90137200  0.92985400  1.0\n  N  N37  1  0.90137200  0.75314500  0.42985400  1.0\n  N  N38  1  0.85177300  0.09862800  0.42985400  1.0\n  N  N39  1  0.98153200  0.66565900  0.75000000  1.0\n  N  N40  1  0.95944000  0.85550900  0.75000000  1.0\n  N  N41  1  0.04056000  0.14449100  0.25000000  1.0\n", "composition": {"N": 24.0, "Si": 18.0}, "description": "", "elements": ["N", "Si"], "formula": "Si3N4", "identifiers": {"materials_project_id": "mp-583712"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 2.5243, "density": 1.2712175015012688, "energy_above_hull": 0.6348834228571434, "formation_energy_per_atom": -0.6860600399999996, "is_stable": false, "ordering": "NM", "theoretical": false, "total_magnetization": 0.0001522, "volume": 1099.4777845266747}, "record_id": "mp-583712", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 12.526081807840233, "alpha": 90.0, "b": 12.526081807840233, "beta": 90.0, "c": 8.091431, "gamma": 119.99999898506267, "matrix": [[6.263041, -10.847905, 0.0], [6.263041, 10.847905, 0.0], [0.0, 0.0, 8.091431]], "pbc": [true, true, true], "volume": 1099.4777845266747}, "properties": {}, "sites": [{"abc": [0.010505, 0.238375, 0.097906], "label": "Si", "properties": {"magmom": 0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [1.55874564408, 2.47191211235, 0.792199643486]}, {"abc": [0.163454, 0.122849, 0.25], "label": "Si", "properties": {"magmom": 0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [1.7931274274229998, -0.44047918252499985, 2.02285775]}, {"abc": [0.040606, 0.163454, 0.75], "label": "Si", "properties": {"magmom": 0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [1.2780361464599999, 1.33264343344, 6.06857325]}, {"abc": [0.959394, 0.836546, 0.25], "label": "Si", "properties": {"magmom": 0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [11.24804585354, -1.3326434334399995, 2.02285775]}, {"abc": [0.77213, 0.010505, 0.597906], "label": "Si", "properties": {"magmom": 0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [4.901675093035, -8.262035645625, 4.837915143486001]}, {"abc": [0.836546, 0.877151, 0.75], "label": "Si", "properties": {"magmom": 0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [10.732954572577, 0.4404791825249994, 6.06857325]}, {"abc": [0.77213, 0.010505, 0.902094], "label": "Si", "properties": {"magmom": 0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [4.901675093035, -8.262035645625, 7.2992313565139995]}, {"abc": [0.122849, 0.959394, 0.75], "label": "Si", "properties": {"magmom": 0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [6.778132280963001, 9.074760688225, 6.06857325]}, {"abc": [0.761625, 0.77213, 0.402094], "label": "Si", "properties": {"magmom": 0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [9.605970448955, 0.11395724202500013, 3.253515856514]}, {"abc": [0.238375, 0.22787, 0.902094], "label": "Si", "properties": {"magmom": 0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [2.920111551045, -0.11395724202500013, 7.2992313565139995]}, {"abc": [0.010505, 0.238375, 0.402094], "label": "Si", "properties": {"magmom": 0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [1.55874564408, 2.47191211235, 3.253515856514]}, {"abc": [0.761625, 0.77213, 0.097906], "label": "Si", "properties": {"magmom": 0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [9.605970448955, 0.11395724202500013, 0.792199643486]}, {"abc": [0.989495, 0.761625, 0.902094], "label": "Si", "properties": {"magmom": 0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [10.96733635592, -2.471912112350001, 7.2992313565139995]}, {"abc": [0.877151, 0.040606, 0.25], "label": "Si", "properties": {"magmom": 0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [5.747949719037, -9.074760688225, 2.02285775]}, {"abc": [0.22787, 0.989495, 0.097906], "label": "Si", "properties": {"magmom": 0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [7.6244069069650005, 8.262035645625001, 0.792199643486]}, {"abc": [0.989495, 0.761625, 0.597906], "label": "Si", "properties": {"magmom": 0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [10.96733635592, -2.471912112350001, 4.837915143486001]}, {"abc": [0.22787, 0.989495, 0.402094], "label": "Si", "properties": {"magmom": 0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [7.6244069069650005, 8.262035645625001, 3.253515856514]}, {"abc": [0.238375, 0.22787, 0.597906], "label": "Si", "properties": {"magmom": 0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [2.920111551045, -0.11395724202500013, 4.837915143486001]}, {"abc": [0.315873, 0.981532, 0.25], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [8.125700708605, 7.221005594395001, 2.02285775]}, {"abc": [0.144491, 0.10393, 0.75], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [1.555870908261, -0.4400018747050001, 6.06857325]}, {"abc": [0.098628, 0.246855, 0.570146], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [2.163774193803, 1.6079524144350001, 4.6132970189260005]}, {"abc": [0.684127, 0.018468, 0.75], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [4.400381291395001, -7.221005594395002, 6.06857325]}, {"abc": [0.665659, 0.684127, 0.25], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [8.453765059226, 0.20033910954000067, 2.02285775]}, {"abc": [0.246855, 0.148227, 0.429854], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [2.474414764362, -1.06990717434, 3.478133981074]}, {"abc": [0.246855, 0.148227, 0.070146], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [2.474414764362, -1.06990717434, 0.567581518926]}, {"abc": [0.10393, 0.95944, 0.25], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [6.65992990817, 9.28049120655, 2.02285775]}, {"abc": [0.855509, 0.89607, 0.25], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [10.970211091739, 0.4400018747050005, 2.02285775]}, {"abc": [0.89607, 0.04056, 0.75], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [5.86615209183, -9.280491206550002, 6.06857325]}, {"abc": [0.148227, 0.901372, 0.570146], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [6.573681570559001, 8.170045411225, 4.6132970189260005]}, {"abc": [0.334341, 0.315873, 0.75], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [4.072316940774, -0.20033910953999978, 6.06857325]}, {"abc": [0.901372, 0.753145, 0.070146], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [10.362307806197, -1.6079524144349993, 0.567581518926]}, {"abc": [0.018468, 0.334341, 0.25], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [2.209657232169, 3.4265602960650003, 2.02285775]}, {"abc": [0.851773, 0.098628, 0.070146], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [5.952400429441, -8.170045411225, 0.567581518926]}, {"abc": [0.098628, 0.246855, 0.929854], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [2.163774193803, 1.6079524144350001, 7.5238494810739995]}, {"abc": [0.753145, 0.851773, 0.570146], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [10.051667235638, 1.0699071743400008, 4.6132970189260005]}, {"abc": [0.753145, 0.851773, 0.929854], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [10.051667235638, 1.0699071743400008, 7.5238494810739995]}, {"abc": [0.148227, 0.901372, 0.929854], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [6.573681570559001, 8.170045411225, 7.5238494810739995]}, {"abc": [0.901372, 0.753145, 0.429854], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [10.362307806197, -1.6079524144349993, 3.478133981074]}, {"abc": [0.851773, 0.098628, 0.429854], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [5.952400429441, -8.170045411225, 3.478133981074]}, {"abc": [0.981532, 0.665659, 0.75], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [10.316424767831, -3.4265602960650003, 6.06857325]}, {"abc": [0.95944, 0.855509, 0.75], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [11.367099999909, -1.1274336145549988, 6.06857325]}, {"abc": [0.04056, 0.144491, 0.25], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [1.158982000091, 1.1274336145550001, 2.02285775]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Hexagonal", "hall": "-P 6c", "number": 176, "point_group": "6/m", "symbol": "P6_3/m", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_Si3N4\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   7.71131416\n_cell_length_b   7.71131416\n_cell_length_c   5.63373300\n_cell_angle_alpha   90.00000000\n_cell_angle_beta   90.00000000\n_cell_angle_gamma   120.00000133\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Si3N4\n_chemical_formula_sum   'Si12 N16'\n_cell_volume   290.12401522\n_cell_formula_units_Z   4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n  1  'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n  Si  Si0  1  0.09777700  0.58356100  0.16728200  1.0\n  Si  Si1  1  0.48578400  0.90222300  0.16728200  1.0\n  Si  Si2  1  0.91016200  0.16493500  0.95617300  1.0\n  Si  Si3  1  0.58356100  0.09777700  0.66728200  1.0\n  Si  Si4  1  0.08983800  0.25477300  0.45617300  1.0\n  Si  Si5  1  0.16493500  0.91016200  0.45617300  1.0\n  Si  Si6  1  0.41643900  0.51421600  0.16728200  1.0\n  Si  Si7  1  0.74522700  0.83506500  0.45617300  1.0\n  Si  Si8  1  0.90222300  0.48578400  0.66728200  1.0\n  Si  Si9  1  0.51421600  0.41643900  0.66728200  1.0\n  Si  Si10  1  0.83506500  0.74522700  0.95617300  1.0\n  Si  Si11  1  0.25477300  0.08983800  0.95617300  1.0\n  N  N12  1  0.35024700  0.36976900  0.42781700  1.0\n  N  N13  1  0.01952200  0.64975300  0.42781700  1.0\n  N  N14  1  0.36976900  0.35024700  0.92781700  1.0\n  N  N15  1  0.63023100  0.98047800  0.42781700  1.0\n  N  N16  1  0.00000000  0.00000000  0.95704200  1.0\n  N  N17  1  0.97266900  0.30347800  0.69183700  1.0\n  N  N18  1  0.00000000  0.00000000  0.45704200  1.0\n  N  N19  1  0.66666700  0.33333300  0.10932900  1.0\n  N  N20  1  0.66919100  0.69652200  0.19183700  1.0\n  N  N21  1  0.64975300  0.01952200  0.92781700  1.0\n  N  N22  1  0.98047800  0.63023100  0.92781700  1.0\n  N  N23  1  0.33333300  0.66666700  0.60932900  1.0\n  N  N24  1  0.02733100  0.33080900  0.19183700  1.0\n  N  N25  1  0.33080900  0.02733100  0.69183700  1.0\n  N  N26  1  0.69652200  0.66919100  0.69183700  1.0\n  N  N27  1  0.30347800  0.97266900  0.19183700  1.0\n", "composition": {"N": 16.0, "Si": 12.0}, "description": "", "elements": ["N", "Si"], "formula": "Si3N4", "identifiers": {"materials_project_id": "mp-603694"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.0, "density": 3.2116734657362658, "energy_above_hull": 0.7437415928571447, "formation_energy_per_atom": -0.5772018700000002, "is_stable": false, "ordering": "FM", "theoretical": true, "total_magnetization": 4.0135381, "volume": 290.12401522409795}, "record_id": "mp-603694", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 7.711314155400816, "alpha": 90.0, "b": 7.711314155400816, "beta": 90.0, "c": 5.633733, "gamma": 120.0000013332663, "matrix": [[3.855657, -6.678194, 0.0], [3.855657, 6.678194, 0.0], [0.0, 0.0, 5.633733]], "pbc": [true, true, true], "volume": 290.12401522409795}, "properties": {}, "sites": [{"abc": [0.097777, 0.583561, 0.167282], "label": "Si", "properties": {"magmom": -0.005}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [2.6270056290659998, 3.244159794096, 0.942422123706]}, {"abc": [0.485784, 0.902223, 0.167282], "label": "Si", "properties": {"magmom": -0.004}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [5.351678905599, 2.781060431166, 0.942422123706]}, {"abc": [0.910162, 0.164935, 0.956173], "label": "Si", "properties": {"magmom": -0.001}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [4.145205273729, -4.976770480038001, 5.386823383809]}, {"abc": [0.583561, 0.097777, 0.667282], "label": "Si", "properties": {"magmom": -0.005}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [2.6270056290659998, -3.244159794096, 3.7592886237060004]}, {"abc": [0.089838, 0.254773, 0.456173], "label": "Si", "properties": {"magmom": -0.002}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [1.3287018144270002, 1.1014679273900003, 2.569956883809]}, {"abc": [0.164935, 0.910162, 0.456173], "label": "Si", "properties": {"magmom": -0.002}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [4.145205273729, 4.976770480038001, 2.569956883809]}, {"abc": [0.416439, 0.514216, 0.167282], "label": "Si", "properties": {"magmom": -0.003}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [3.588286465335, 0.6529737747379998, 0.942422123706]}, {"abc": [0.745227, 0.835065, 0.456173], "label": "Si", "properties": {"magmom": -0.001}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [6.093063911843999, 0.5999555925719999, 2.569956883809]}, {"abc": [0.902223, 0.485784, 0.667282], "label": "Si", "properties": {"magmom": -0.007}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [5.351678905599, -2.781060431166, 3.7592886237060004]}, {"abc": [0.514216, 0.416439, 0.667282], "label": "Si", "properties": {"magmom": -0.002}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [3.588286465335, -0.6529737747379998, 3.7592886237060004]}, {"abc": [0.835065, 0.745227, 0.956173], "label": "Si", "properties": {"magmom": -0.002}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [6.093063911843999, -0.5999555925719999, 5.386823383809]}, {"abc": [0.254773, 0.089838, 0.956173], "label": "Si", "properties": {"magmom": -0.001}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [1.3287018144270002, -1.1014679273900003, 5.386823383809]}, {"abc": [0.350247, 0.369769, 0.427817], "label": "N", "properties": {"magmom": 0.057}, "species": [{"element": "N", "occu": 1.0}], "xyz": [2.776134730512, 0.13037170326800007, 2.410206750861]}, {"abc": [0.019522, 0.649753, 0.427817], "label": "N", "properties": {"magmom": 0.05}, "species": [{"element": "N", "occu": 1.0}], "xyz": [2.5804948386750004, 4.208804882814001, 2.410206750861]}, {"abc": [0.369769, 0.350247, 0.927817], "label": "N", "properties": {"magmom": 0.049}, "species": [{"element": "N", "occu": 1.0}], "xyz": [2.776134730512, -0.13037170326800007, 5.227073250861]}, {"abc": [0.630231, 0.980478, 0.427817], "label": "N", "properties": {"magmom": 0.051}, "species": [{"element": "N", "occu": 1.0}], "xyz": [6.210341430812999, 2.3390174139179996, 2.410206750861]}, {"abc": [0.0, 0.0, 0.957042], "label": "N", "properties": {"magmom": 0.001}, "species": [{"element": "N", "occu": 1.0}], "xyz": [0.0, 0.0, 5.391719097786]}, {"abc": [0.972669, 0.303478, 0.691837], "label": "N", "properties": {"magmom": 0.016}, "species": [{"element": "N", "occu": 1.0}], "xyz": [4.920385113579, -4.468987321054, 3.8976249375210004]}, {"abc": [0.0, 0.0, 0.457042], "label": "N", "properties": {"magmom": 0.001}, "species": [{"element": "N", "occu": 1.0}], "xyz": [0.0, 0.0, 2.574852597786]}, {"abc": [0.666667, 0.333333, 0.109329], "label": "N", "properties": {"magmom": 1.191}, "species": [{"element": "N", "occu": 1.0}], "xyz": [3.855657, -2.2260691187960004, 0.615930395157]}, {"abc": [0.669191, 0.696522, 0.191837], "label": "N", "properties": {"magmom": 0.019}, "species": [{"element": "N", "occu": 1.0}], "xyz": [5.265720888441, 0.18252172021399993, 1.0807584375210002]}, {"abc": [0.649753, 0.019522, 0.927817], "label": "N", "properties": {"magmom": 0.056}, "species": [{"element": "N", "occu": 1.0}], "xyz": [2.5804948386750004, -4.208804882814001, 5.227073250861]}, {"abc": [0.980478, 0.630231, 0.927817], "label": "N", "properties": {"magmom": 0.052}, "species": [{"element": "N", "occu": 1.0}], "xyz": [6.210341430812999, -2.3390174139179996, 5.227073250861]}, {"abc": [0.333333, 0.666667, 0.609329], "label": "N", "properties": {"magmom": 1.194}, "species": [{"element": "N", "occu": 1.0}], "xyz": [3.855657, 2.2260691187960004, 3.4327968951570003]}, {"abc": [0.027331, 0.330809, 0.191837], "label": "N", "properties": {"magmom": 0.017}, "species": [{"element": "N", "occu": 1.0}], "xyz": [1.38086499798, 2.0266849587320004, 1.0807584375210002]}, {"abc": [0.330809, 0.027331, 0.691837], "label": "N", "properties": {"magmom": 0.019}, "species": [{"element": "N", "occu": 1.0}], "xyz": [1.38086499798, -2.0266849587320004, 3.8976249375210004]}, {"abc": [0.696522, 0.669191, 0.691837], "label": "N", "properties": {"magmom": 0.016}, "species": [{"element": "N", "occu": 1.0}], "xyz": [5.265720888441, -0.18252172021399993, 3.8976249375210004]}, {"abc": [0.303478, 0.972669, 0.191837], "label": "N", "properties": {"magmom": 0.016}, "species": [{"element": "N", "occu": 1.0}], "xyz": [4.920385113579, 4.468987321054, 1.0807584375210002]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Trigonal", "hall": "P 3 -2c", "number": 159, "point_group": "3m", "symbol": "P31c", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_Si3N4\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   4.57578800\n_cell_length_b   5.57778500\n_cell_length_c   9.52379400\n_cell_angle_alpha   90.00000000\n_cell_angle_beta   90.00000000\n_cell_angle_gamma   90.00000000\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Si3N4\n_chemical_formula_sum   'Si12 N16'\n_cell_volume   243.07352445\n_cell_formula_units_Z   4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n  1  'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n  Si  Si0  1  0.56017900  0.75000000  0.09228000  1.0\n  Si  Si1  1  0.06017900  0.25000000  0.40772000  1.0\n  Si  Si2  1  0.49115700  0.75000000  0.77410300  1.0\n  Si  Si3  1  0.43982100  0.25000000  0.90772000  1.0\n  Si  Si4  1  0.00884300  0.75000000  0.27410300  1.0\n  Si  Si5  1  0.93982100  0.75000000  0.59228000  1.0\n  Si  Si6  1  0.99115700  0.25000000  0.72589700  1.0\n  Si  Si7  1  0.50000000  0.00000000  0.50000000  1.0\n  Si  Si8  1  0.00000000  0.00000000  0.00000000  1.0\n  Si  Si9  1  0.50884300  0.25000000  0.22589700  1.0\n  Si  Si10  1  0.00000000  0.50000000  0.00000000  1.0\n  Si  Si11  1  0.50000000  0.50000000  0.50000000  1.0\n  N  N12  1  0.31248500  0.75000000  0.59171500  1.0\n  N  N13  1  0.18751500  0.75000000  0.09171500  1.0\n  N  N14  1  0.24210800  0.00475000  0.33744700  1.0\n  N  N15  1  0.24349300  0.25000000  0.57138900  1.0\n  N  N16  1  0.75789200  0.50475000  0.66255300  1.0\n  N  N17  1  0.75789200  0.99525000  0.66255300  1.0\n  N  N18  1  0.74210800  0.50475000  0.16255300  1.0\n  N  N19  1  0.75650700  0.75000000  0.42861100  1.0\n  N  N20  1  0.25789200  0.49525000  0.83744700  1.0\n  N  N21  1  0.74210800  0.99525000  0.16255300  1.0\n  N  N22  1  0.25650700  0.25000000  0.07138900  1.0\n  N  N23  1  0.25789200  0.00475000  0.83744700  1.0\n  N  N24  1  0.68751500  0.25000000  0.40828500  1.0\n  N  N25  1  0.74349300  0.75000000  0.92861100  1.0\n  N  N26  1  0.24210800  0.49525000  0.33744700  1.0\n  N  N27  1  0.81248500  0.25000000  0.90828500  1.0\n", "composition": {"N": 16.0, "Si": 12.0}, "description": "", "elements": ["N", "Si"], "formula": "Si3N4", "identifiers": {"materials_project_id": "mp-641539"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 3.5562000000000005, "density": 3.833340564621736, "energy_above_hull": 0.2877060364285722, "formation_energy_per_atom": -1.0332374264285724, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0025233, "volume": 243.07352445217603}, "record_id": "mp-641539", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 4.575788, "alpha": 90.0, "b": 5.577785, "beta": 90.0, "c": 9.523794, "gamma": 90.0, "matrix": [[4.575788, 0.0, 0.0], [0.0, 5.577785, 0.0], [0.0, 0.0, 9.523794]], "pbc": [true, true, true], "volume": 243.07352445217603}, "properties": {}, "sites": [{"abc": [0.560179, 0.75, 0.09228], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [2.563260346052, 4.183338750000001, 0.8788557103200001]}, {"abc": [0.060179, 0.25, 0.40772], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [0.275366346052, 1.39444625, 3.8830412896800004]}, {"abc": [0.491157, 0.75, 0.774103], "label": "Si", "properties": {"magmom": 0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [2.247430306716, 4.183338750000001, 7.372397506782001]}, {"abc": [0.439821, 0.25, 0.90772], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [2.012527653948, 1.39444625, 8.64493828968]}, {"abc": [0.008843, 0.75, 0.274103], "label": "Si", "properties": {"magmom": 0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [0.040463693284, 4.183338750000001, 2.610500506782]}, {"abc": [0.939821, 0.75, 0.59228], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [4.300421653948001, 4.183338750000001, 5.640752710320001]}, {"abc": [0.991157, 0.25, 0.725897], "label": "Si", "properties": {"magmom": 0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [4.535324306716, 1.39444625, 6.913293493218]}, {"abc": [0.5, 0.0, 0.5], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [2.287894, 0.0, 4.761897]}, {"abc": [0.0, 0.0, 0.0], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [0.0, 0.0, 0.0]}, {"abc": [0.508843, 0.25, 0.225897], "label": "Si", "properties": {"magmom": 0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [2.3283576932840004, 1.39444625, 2.151396493218]}, {"abc": [0.0, 0.5, 0.0], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [0.0, 2.7888925, 0.0]}, {"abc": [0.5, 0.5, 0.5], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [2.287894, 2.7888925, 4.761897]}, {"abc": [0.312485, 0.75, 0.591715], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [1.4298651131800002, 4.183338750000001, 5.6353717667100005]}, {"abc": [0.187515, 0.75, 0.091715], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [0.85802888682, 4.183338750000001, 0.8734747667100001]}, {"abc": [0.242108, 0.00475, 0.337447], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [1.107834881104, 0.02649447875, 3.2137757139180003]}, {"abc": [0.243493, 0.25, 0.571389], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [1.114172347484, 1.39444625, 5.441791129866001]}, {"abc": [0.757892, 0.50475, 0.662553], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [3.467953118896, 2.8153869787500003, 6.310018286082]}, {"abc": [0.757892, 0.99525, 0.662553], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [3.467953118896, 5.55129052125, 6.310018286082]}, {"abc": [0.742108, 0.50475, 0.162553], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [3.395728881104, 2.8153869787500003, 1.5481212860820002]}, {"abc": [0.756507, 0.75, 0.428611], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [3.4616156525160005, 4.183338750000001, 4.0820028701340005]}, {"abc": [0.257892, 0.49525, 0.837447], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [1.1800591188960001, 2.7623980212500006, 7.975672713918001]}, {"abc": [0.742108, 0.99525, 0.162553], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [3.395728881104, 5.55129052125, 1.5481212860820002]}, {"abc": [0.256507, 0.25, 0.071389], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [1.173721652516, 1.39444625, 0.679894129866]}, {"abc": [0.257892, 0.00475, 0.837447], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [1.1800591188960001, 0.02649447875, 7.975672713918001]}, {"abc": [0.687515, 0.25, 0.408285], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [3.14592288682, 1.39444625, 3.8884222332900005]}, {"abc": [0.743493, 0.75, 0.928611], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [3.402066347484, 4.183338750000001, 8.843899870134]}, {"abc": [0.242108, 0.49525, 0.337447], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [1.107834881104, 2.7623980212500006, 3.2137757139180003]}, {"abc": [0.812485, 0.25, 0.908285], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [3.71775911318, 1.39444625, 8.65031923329]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Orthorhombic", "hall": "-P 2ac 2n", "number": 62, "point_group": "mmm", "symbol": "Pnma", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_Si3N4\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   10.70520786\n_cell_length_b   10.98399501\n_cell_length_c   10.42801463\n_cell_angle_alpha   87.22928824\n_cell_angle_beta   90.10721833\n_cell_angle_gamma   91.19420939\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Si3N4\n_chemical_formula_sum   'Si45 N60'\n_cell_volume   1224.48808240\n_cell_formula_units_Z   15\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n  1  'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n  Si  Si0  1  0.26211000  0.98616800  0.91299400  1.0\n  Si  Si1  1  0.51796400  0.58424600  0.18828700  1.0\n  Si  Si2  1  0.87536300  0.84249700  0.74301600  1.0\n  Si  Si3  1  0.01690900  0.42138200  0.41290700  1.0\n  Si  Si4  1  0.37734100  0.36334600  0.64065000  1.0\n  Si  Si5  1  0.47318100  0.61890300  0.64159900  1.0\n  Si  Si6  1  0.14506400  0.61671300  0.09660000  1.0\n  Si  Si7  1  0.02091100  0.05140200  0.62462100  1.0\n  Si  Si8  1  0.30885300  0.58480100  0.90998700  1.0\n  Si  Si9  1  0.06164700  0.15184100  0.36060700  1.0\n  Si  Si10  1  0.32729100  0.71372300  0.15419300  1.0\n  Si  Si11  1  0.53182100  0.60632100  0.91149100  1.0\n  Si  Si12  1  0.73715300  0.32492700  0.96339000  1.0\n  Si  Si13  1  0.57062000  0.34895000  0.19242800  1.0\n  Si  Si14  1  0.66075100  0.44475400  0.57840200  1.0\n  Si  Si15  1  0.34822600  0.27442600  0.34791700  1.0\n  Si  Si16  1  0.17820300  0.40569900  0.15337100  1.0\n  Si  Si17  1  0.51046500  0.95480300  0.55807500  1.0\n  Si  Si18  1  0.08240000  0.73508700  0.33458200  1.0\n  Si  Si19  1  0.89628800  0.91255900  0.97154900  1.0\n  Si  Si20  1  0.94863400  0.89430700  0.44833800  1.0\n  Si  Si21  1  0.17801400  0.33171000  0.89646900  1.0\n  Si  Si22  1  0.72462400  0.80225600  0.24446700  1.0\n  Si  Si23  1  0.23972600  0.15920500  0.78232700  1.0\n  Si  Si24  1  0.62742200  0.87461500  0.84538800  1.0\n  Si  Si25  1  0.18498700  0.52199400  0.63854800  1.0\n  Si  Si26  1  0.82939200  0.59902600  0.39799300  1.0\n  Si  Si27  1  0.83420200  0.19090600  0.20534600  1.0\n  Si  Si28  1  0.63042500  0.21851800  0.44376800  1.0\n  Si  Si29  1  0.86739800  0.20661400  0.51976400  1.0\n  Si  Si30  1  0.70653200  0.02614500  0.36237700  1.0\n  Si  Si31  1  0.11594800  0.75619100  0.82710500  1.0\n  Si  Si32  1  0.07636200  0.12319300  0.07182000  1.0\n  Si  Si33  1  0.28130200  0.12034600  0.52384600  1.0\n  Si  Si34  1  0.81283200  0.47727800  0.17250200  1.0\n  Si  Si35  1  0.78902200  0.58711300  0.87836400  1.0\n  Si  Si36  1  0.35602200  0.97572200  0.14220300  1.0\n  Si  Si37  1  0.62874300  0.75244700  0.60157800  1.0\n  Si  Si38  1  0.84388900  0.10392700  0.83376200  1.0\n  Si  Si39  1  0.97994500  0.62278300  0.61291200  1.0\n  Si  Si40  1  0.23299600  0.57342900  0.35542800  1.0\n  Si  Si41  1  0.46177300  0.38472900  0.96731000  1.0\n  Si  Si42  1  0.57119800  0.14467500  0.95234600  1.0\n  Si  Si43  1  0.45354700  0.75155100  0.36436600  1.0\n  Si  Si44  1  0.89120700  0.70326600  0.12178400  1.0\n  N  N45  1  0.78563400  0.94594900  0.84099700  1.0\n  N  N46  1  0.58451100  0.88083400  0.69010200  1.0\n  N  N47  1  0.28512500  0.57172100  0.51122500  1.0\n  N  N48  1  0.34796100  0.84318000  0.24053300  1.0\n  N  N49  1  0.96224200  0.06344400  0.95659500  1.0\n  N  N50  1  0.69906700  0.07827100  0.18961000  1.0\n  N  N51  1  0.41163900  0.96506900  0.98109200  1.0\n  N  N52  1  0.38138200  0.61351600  0.28407300  1.0\n  N  N53  1  0.96237100  0.79868400  0.88014200  1.0\n  N  N54  1  0.64979700  0.48592100  0.19407000  1.0\n  N  N55  1  0.12208000  0.28439800  0.04822600  1.0\n  N  N56  1  0.59042900  0.29350300  0.04004400  1.0\n  N  N57  1  0.04101500  0.70353100  0.17240400  1.0\n  N  N58  1  0.53604800  0.98294700  0.92773200  1.0\n  N  N59  1  0.52224000  0.27088200  0.33115100  1.0\n  N  N60  1  0.84827500  0.63476600  0.71614900  1.0\n  N  N61  1  0.74302900  0.44197400  0.85497200  1.0\n  N  N62  1  0.16632700  0.64165100  0.93483100  1.0\n  N  N63  1  0.66001300  0.70324300  0.89337200  1.0\n  N  N64  1  0.43540500  0.41965800  0.14492300  1.0\n  N  N65  1  0.41180800  0.63293900  0.79339900  1.0\n  N  N66  1  0.79138200  0.89788700  0.36423300  1.0\n  N  N67  1  0.37929200  0.66974900  0.51607900  1.0\n  N  N68  1  0.57419700  0.73183900  0.24314700  1.0\n  N  N69  1  0.72642300  0.18074600  0.89926400  1.0\n  N  N70  1  0.71690000  0.30369500  0.55053700  1.0\n  N  N71  1  0.97107900  0.05959900  0.46548700  1.0\n  N  N72  1  0.94858600  0.69440400  0.46133000  1.0\n  N  N73  1  0.20972100  0.02779200  0.07333400  1.0\n  N  N74  1  0.30153500  0.42884400  0.93353600  1.0\n  N  N75  1  0.38348000  0.24253800  0.76089000  1.0\n  N  N76  1  0.58461300  0.08017300  0.13478800  1.0\n  N  N77  1  0.99882800  0.27238700  0.44509500  1.0\n  N  N78  1  0.89994800  0.14475400  0.68228600  1.0\n  N  N79  1  0.49689800  0.03868700  0.20879500  1.0\n  N  N80  1  0.81837500  0.84327200  0.09746400  1.0\n  N  N81  1  0.16265400  0.12569600  0.64175000  1.0\n  N  N82  1  0.77919100  0.17891000  0.36815200  1.0\n  N  N83  1  0.45554200  0.24742400  0.87651100  1.0\n  N  N84  1  0.20180400  0.88168000  0.82571400  1.0\n  N  N85  1  0.55107200  0.83080900  0.46663500  1.0\n  N  N86  1  0.42649900  0.64735400  0.03663600  1.0\n  N  N87  1  0.80326700  0.67166300  0.25613800  1.0\n  N  N88  1  0.97189100  0.89879600  0.62716900  1.0\n  N  N89  1  0.88870400  0.47217500  0.32472400  1.0\n  N  N90  1  0.07811000  0.88236100  0.35942000  1.0\n  N  N91  1  0.35070600  0.27395100  0.51401500  1.0\n  N  N92  1  0.50911000  0.45924200  0.63067900  1.0\n  N  N93  1  0.32879600  0.36603300  0.20696900  1.0\n  N  N94  1  0.04060800  0.48582600  0.56142500  1.0\n  N  N95  1  0.22614200  0.15542300  0.36107700  1.0\n  N  N96  1  0.77932400  0.74321300  0.66900100  1.0\n  N  N97  1  0.98658600  0.13628600  0.21111500  1.0\n  N  N98  1  0.36868000  0.00494400  0.56039400  1.0\n  N  N99  1  0.14863500  0.43950400  0.31986500  1.0\n  N  N100  1  0.11337700  0.65774500  0.69653000  1.0\n  N  N101  1  0.70761100  0.57144200  0.49891200  1.0\n  N  N102  1  0.82280300  0.32601300  0.11298900  1.0\n  N  N103  1  0.86137300  0.57652300  0.03489800  1.0\n  N  N104  1  0.61473800  0.06625800  0.48823700  1.0\n", "composition": {"N": 60.0, "Si": 45.0}, "description": "", "elements": ["N", "Si"], "formula": "Si3N4", "identifiers": {"materials_project_id": "mp-1244914"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.9070999999999998, "density": 2.8535912727280217, "energy_above_hull": 0.6416110814761922, "formation_energy_per_atom": -0.6793323813809518, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0003089, "volume": 1224.4880824032464}, "record_id": "mp-1244914", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 10.705207862046212, "alpha": 87.22928824438979, "b": 10.983995011020626, "beta": 90.10721833085978, "c": 10.428014632918435, "gamma": 91.19420938660005, "matrix": [[10.704544, -0.118496, -0.013108], [-0.10707, 10.980449, 0.257725], [-0.003877, 0.259524, 10.424784]], "pbc": [true, true, true], "volume": 1224.4880824032464}, "properties": {}, "sites": [{"abc": [0.26211, 0.986168, 0.912994], "label": "Si", "properties": {"magmom": 0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [2.6966393423420003, 11.034452297728, 9.768489653216001]}, {"abc": [0.517964, 0.584246, 0.188287], "label": "Si", "properties": {"magmom": 0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [5.481283220497, 6.402771739698, 2.1066366332460005]}, {"abc": [0.875363, 0.842497, 0.743016], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [9.277274922650001, 9.340098811489002, 7.951439589665001]}, {"abc": [0.016909, 0.421382, 0.412907], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [0.134284923317, 4.732119187922, 4.412845319866]}, {"abc": [0.377341, 0.363346, 0.64065], "label": "Si", "properties": {"magmom": 0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [3.997876081234, 4.111252873818, 6.767335031622001]}, {"abc": [0.473181, 0.618903, 0.641599], "label": "Si", "properties": {"magmom": 0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [4.996433410931, 6.906273110547, 6.841835308743001]}, {"abc": [0.145064, 0.616713, 0.0966], "label": "Si", "properties": {"magmom": 0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [1.4864379917060002, 6.779666158792999, 1.1640749934130001]}, {"abc": [0.020911, 0.051402, 0.624621], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [0.21591745182699998, 0.7240433100460001, 6.524512485926]}, {"abc": [0.308853, 0.584801, 0.909987], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [3.239987865363, 6.620943176749, 9.633087310409]}, {"abc": [0.061647, 0.151841, 0.360607], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [0.6422473347590001, 1.753563604765, 3.7975752367370004]}, {"abc": [0.327291, 0.713723, 0.154193], "label": "Si", "properties": {"magmom": 0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [3.426484782433, 7.838233111423, 1.787082849059]}, {"abc": [0.531821, 0.606321, 0.911491], "label": "Si", "properties": {"magmom": 0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [5.624448654547, 6.8312119471970005, 9.651389763001001]}, {"abc": [0.737153, 0.324927, 0.96339], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [7.852361726312, 3.730517496695, 10.117211867311001]}, {"abc": [0.57062, 0.34895, 0.192428], "label": "Si", "properties": {"magmom": 0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [6.070118777424001, 3.813951175302, 2.088473787342]}, {"abc": [0.660751, 0.444754, 0.578402], "label": "Si", "properties": {"magmom": 0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [7.023175877210001, 4.955411464698, 6.13567901571]}, {"abc": [0.348226, 0.274426, 0.347917], "label": "Si", "properties": {"magmom": 0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [3.696868872915, 3.062350120686, 3.6931214693700003]}, {"abc": [0.178203, 0.405699, 0.153371], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [1.8635490431350001, 4.473444291567, 1.7010824367150001]}, {"abc": [0.510465, 0.954803, 0.558075], "label": "Si", "properties": {"magmom": 0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [5.359900638975, 10.568511442207, 6.057196758755]}, {"abc": [0.0824, 0.735087, 0.334582], "label": "Si", "properties": {"magmom": 0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [0.802051486096, 8.148653302631, 3.676315278163]}, {"abc": [0.896288, 0.912559, 0.971549], "label": "Si", "properties": {"magmom": 0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [9.492879945069, 10.166241298819001, 10.351629195587002]}, {"abc": [0.948634, 0.894307, 0.448338], "label": "Si", "properties": {"magmom": 0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [10.05720273598, 9.823837540491, 4.8918773860950004]}, {"abc": [0.178014, 0.33171, 0.896469], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [1.8665668956030002, 3.853886011602, 9.428652239934]}, {"abc": [0.724624, 0.802256, 0.244467], "label": "Si", "properties": {"magmom": 0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": 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"number": 1, "point_group": "1", "symbol": "P1", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_Si3N4\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   10.37125811\n_cell_length_b   11.09950620\n_cell_length_c   10.74710478\n_cell_angle_alpha   94.49882203\n_cell_angle_beta   87.67125090\n_cell_angle_gamma   88.01084053\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Si3N4\n_chemical_formula_sum   'Si45 N60'\n_cell_volume   1231.43945734\n_cell_formula_units_Z   15\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n  1  'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n  Si  Si0  1  0.04032600  0.51828000  0.51398800  1.0\n  Si  Si1  1  0.72469900  0.66372400  0.39393400  1.0\n  Si  Si2  1  0.57842000  0.06148500  0.56436500  1.0\n  Si  Si3  1  0.12688000  0.34405900  0.28735700  1.0\n  Si  Si4  1  0.40613200  0.27725800  0.27323100  1.0\n  Si  Si5  1  0.56754700  0.41058400  0.87566200  1.0\n  Si  Si6  1  0.77610200  0.93452200  0.96080100  1.0\n  Si  Si7  1  0.90804800  0.75260700  0.60768500  1.0\n  Si  Si8  1  0.09477100  0.63116100  0.83003700  1.0\n  Si  Si9  1  0.14898200  0.69853600  0.08745900  1.0\n  Si  Si10  1  0.39335500  0.86503500  0.47538800  1.0\n  Si  Si11  1  0.39343100  0.79378800  0.15765500  1.0\n  Si  Si12  1  0.70803600  0.09580200  0.10230400  1.0\n  Si  Si13  1  0.53727500  0.30153800  0.04984900  1.0\n  Si  Si14  1  0.55659200  0.43123000  0.64975800  1.0\n  Si  Si15  1  0.54767400  0.84548300  0.81240800  1.0\n  Si  Si16  1  0.86704200  0.34988000  0.47123500  1.0\n  Si  Si17  1  0.43917200  0.03125700  0.03209600  1.0\n  Si  Si18  1  0.40454300  0.04330600  0.28911300  1.0\n  Si  Si19  1  0.02413100  0.84832500  0.87094700  1.0\n  Si  Si20  1  0.88136900  0.02202300  0.49003200  1.0\n  Si  Si21  1  0.04455700  0.45906000  0.02352600  1.0\n  Si  Si22  1  0.16192400  0.07562000  0.18476900  1.0\n  Si  Si23  1  0.16340900  0.12978900  0.42221300  1.0\n  Si  Si24  1  0.41322400  0.62045800  0.84328400  1.0\n  Si  Si25  1  0.32309200  0.54349300  0.64174200  1.0\n  Si  Si26  1  0.97218900  0.74290300  0.34483400  1.0\n  Si  Si27  1  0.10235100  0.91695900  0.53123300  1.0\n  Si  Si28  1  0.65109100  0.23651100  0.47847200  1.0\n  Si  Si29  1  0.88529600  0.49419600  0.76319400  1.0\n  Si  Si30  1  0.18958300  0.84424800  0.33879300  1.0\n  Si  Si31  1  0.66176600  0.63693800  0.91183900  1.0\n  Si  Si32  1  0.97559300  0.11356800  0.98269300  1.0\n  Si  Si33  1  0.66438000  0.93703300  0.35268300  1.0\n  Si  Si34  1  0.28162000  0.35389000  0.50269500  1.0\n  Si  Si35  1  0.75756100  0.73076600  0.17072100  1.0\n  Si  Si36  1  0.18513000  0.92642500  0.99880000  1.0\n  Si  Si37  1  0.88774700  0.94655600  0.19867700  1.0\n  Si  Si38  1  0.88805500  0.32945900  0.16224600  1.0\n  Si  Si39  1  0.57872300  0.72069700  0.62060300  1.0\n  Si  Si40  1  0.49033700  0.67393100  0.32800400  1.0\n  Si  Si41  1  0.35642300  0.50507600  0.08758900  1.0\n  Si  Si42  1  0.61338000  0.05457200  0.80019800  1.0\n  Si  Si43  1  0.64921000  0.40749400  0.29852400  1.0\n  Si  Si44  1  0.72232700  0.47695900  0.03834300  1.0\n  N  N45  1  0.99555100  0.66783100  0.48288300  1.0\n  N  N46  1  0.71593400  0.97839100  0.49914800  1.0\n  N  N47  1  0.81005800  0.37030900  0.31257300  1.0\n  N  N48  1  0.63860800  0.77930300  0.29848900  1.0\n  N  N49  1  0.64540200  0.38673200  0.13530200  1.0\n  N  N50  1  0.92352300  0.97404100  0.90167100  1.0\n  N  N51  1  0.51858800  0.72597900  0.90563800  1.0\n  N  N52  1  0.68033400  0.38049700  0.54910000  1.0\n  N  N53  1  0.00255400  0.73453000  0.74439400  1.0\n  N  N54  1  0.60886500  0.55799400  0.35116800  1.0\n  N  N55  1  0.82217900  0.19093400  0.48059000  1.0\n  N  N56  1  0.39446700  0.35452900  0.12701900  1.0\n  N  N57  1  0.28257800  0.37487000  0.34041000  1.0\n  N  N58  1  0.47271800  0.98080900  0.87771400  1.0\n  N  N59  1  0.49228500  0.98708100  0.41762200  1.0\n  N  N60  1  0.40161900  0.40295400  0.60283200  1.0\n  N  N61  1  0.42719100  0.50154200  0.93389200  1.0\n  N  N62  1  0.19819900  0.50285300  0.55410000  1.0\n  N  N63  1  0.49360600  0.59105800  0.68427400  1.0\n  N  N64  1  0.23750000  0.00083100  0.30781900  1.0\n  N  N65  1  0.05247500  0.72453200  0.96557000  1.0\n  N  N66  1  0.90066000  0.89458700  0.34389400  1.0\n  N  N67  1  0.91973600  0.45995100  0.60841000  1.0\n  N  N68  1  0.82229200  0.84073400  0.08726800  1.0\n  N  N69  1  0.84318400  0.18717500  0.08593200  1.0\n  N  N70  1  0.87907500  0.43972300  0.05053300  1.0\n  N  N71  1  0.03825900  0.99270100  0.12262700  1.0\n  N  N72  1  0.48413500  0.73543200  0.49330200  1.0\n  N  N73  1  0.46581500  0.93735400  0.15558700  1.0\n  N  N74  1  0.18874100  0.54473800  0.06214700  1.0\n  N  N75  1  0.05124400  0.22592800  0.71639300  1.0\n  N  N76  1  0.54864500  0.14879200  0.07176000  1.0\n  N  N77  1  0.27203600  0.20325800  0.50431200  1.0\n  N  N78  1  0.94306900  0.90051400  0.59032700  1.0\n  N  N79  1  0.81102400  0.33758600  0.80303800  1.0\n  N  N80  1  0.05935000  0.36017500  0.14448100  1.0\n  N  N81  1  0.27686000  0.05258600  0.73285900  1.0\n  N  N82  1  0.55410300  0.29159800  0.34794600  1.0\n  N  N83  1  0.12336300  0.29668400  0.70440600  1.0\n  N  N84  1  0.70109100  0.89583900  0.82269400  1.0\n  N  N85  1  0.73283300  0.02988200  0.24208900  1.0\n  N  N86  1  0.42429400  0.63292200  0.17370600  1.0\n  N  N87  1  0.10432300  0.74502500  0.24033300  1.0\n  N  N88  1  0.26038400  0.89260700  0.56249500  1.0\n  N  N89  1  0.85104100  0.65822200  0.27884500  1.0\n  N  N90  1  0.35457300  0.79564000  0.32395300  1.0\n  N  N91  1  0.17857500  0.04115400  0.77596700  1.0\n  N  N92  1  0.37653300  0.24573400  0.82290600  1.0\n  N  N93  1  0.26860400  0.05721100  0.05231300  1.0\n  N  N94  1  0.26200200  0.62588900  0.78009300  1.0\n  N  N95  1  0.26799300  0.80210200  0.05933300  1.0\n  N  N96  1  0.02442600  0.49464600  0.85761600  1.0\n  N  N97  1  0.82452400  0.23695600  0.81461800  1.0\n  N  N98  1  0.28961600  0.27465000  0.88456500  1.0\n  N  N99  1  0.02666100  0.39378700  0.41202200  1.0\n  N  N100  1  0.76563100  0.59865400  0.79537300  1.0\n  N  N101  1  0.74180800  0.70587500  0.55484500  1.0\n  N  N102  1  0.11298800  0.19141100  0.28630500  1.0\n  N  N103  1  0.69595700  0.63109000  0.06373700  1.0\n  N  N104  1  0.04693700  0.06082100  0.49764200  1.0\n", "composition": {"N": 60.0, "Si": 45.0}, "description": "", "elements": ["N", "Si"], "formula": "Si3N4", "identifiers": {"materials_project_id": "mp-1244972"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.9524999999999997, "density": 2.8374829835712534, "energy_above_hull": 0.6525968523333354, "formation_energy_per_atom": -0.6683466105238094, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0018206, "volume": 1231.439457341729}, "record_id": "mp-1244972", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 10.371258105549636, "alpha": 94.49882202736637, "b": 11.099506199390945, "beta": 87.67125090245867, "c": 10.747104776197029, "gamma": 88.01084052649767, "matrix": [[10.366896, 0.197627, 0.226728], [0.183207, 11.090038, -0.420155], [0.210468, -0.440442, 10.736013]], "pbc": [true, true, true], "volume": 1231.439457341729}, "properties": {}, "sites": [{"abc": [0.040326, 0.51828, 0.513988], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [0.62118599844, 5.529332498345999, 5.309566949772]}, {"abc": [0.724699, 0.663724, 0.393934], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [7.717388548284, 7.330439391957, 4.114723142794]}, {"abc": [0.57842, 0.061485, 0.564365], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [6.126465239535001, 0.54761234644, 6.164340756330001]}, {"abc": [0.12688, 0.344059, 0.287357], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [1.4388652347689999, 3.714138206208, 2.9692776271359995]}, {"abc": [0.406132, 0.277258, 0.273231], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [4.318630194786, 3.034721996466, 2.9090017291090002]}, {"abc": [0.567547, 0.410584, 0.875662], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [6.143221416816001, 4.279876450557, 9.357288491302]}, {"abc": [0.776102, 0.934522, 0.960801], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [8.419197556314, 10.094086087748, 10.098491989759001]}, {"abc": [0.908048, 0.752607, 0.607685], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [9.679420296236998, 8.258245034391999, 6.413782372764]}, {"abc": [0.094771, 0.631161, 0.830037], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [1.272810441459, 6.652745626181, 8.667589811814]}, {"abc": [0.148982, 0.698536, 0.087459], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [1.6908649056360001, 7.737713033204, 0.6792459587829999]}, {"abc": [0.393355, 0.865035, 0.475388], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [4.336404804909, 9.461627748419001, 4.829507560059]}, {"abc": [0.393431, 0.793788, 0.157655], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [4.257267110831999, 8.811453788671, 1.4482739561429998]}, {"abc": [0.708036, 0.095802, 0.102304], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [7.379218891542, 1.15731587268, 1.2186169708499999]}, {"abc": [0.537275, 0.301538, 0.049849], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [5.635609540098, 3.428292331611, 0.5303020998469999]}, {"abc": [0.556592, 0.43123, 0.649758], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [5.985888999786, 4.606173980888, 6.92082188518]}, {"abc": [0.547674, 0.845483, 0.812408], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [6.003563690829, 9.126855163616, 8.490961970111]}, {"abc": [0.867042, 0.34988, 0.471235], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [9.151814594772, 3.843981718904, 5.108763953231]}, {"abc": [0.439172, 0.031257, 0.032096], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [4.565332132239, 0.41929713617799996, 0.431022877629]}, {"abc": [0.404543, 0.043306, 0.289113], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [4.262638205754, 0.43287629714299997, 3.177446919343]}, {"abc": [0.024131, 0.848325, 0.870947], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [0.588889118847, 9.029123784913, 8.999541497304]}, {"abc": [0.881369, 0.022023, 0.490032], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [9.244231583361, 0.20258754409299998, 5.451567879483]}, {"abc": [0.044557, 0.45906, 0.023526], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [0.55097226066, 5.089436672027, 0.06980140703399995]}, {"abc": [0.161924, 0.07562, 0.184769], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [1.7313913431360002, 0.78924920001, 1.9886229695689999]}, {"abc": [0.163409, 0.129789, 0.422213], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [1.806684687471, 1.2856986342789998, 4.515402155226]}, {"abc": [0.413224, 0.620458, 0.843284], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [4.575006778422, 6.591149325323999, 8.886508906774]}, {"abc": [0.323092, 0.543493, 0.641742], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [3.5840990397390002, 5.808559595454001, 6.734653156207]}, {"abc": [0.972189, 0.742903, 0.344834], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [10.287263807577, 8.279073919188999, 3.610430364469]}, {"abc": [0.102351, 0.916959, 0.531233], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [1.3408630270530002, 9.955360150532998, 5.341265322911999]}, {"abc": [0.651091, 0.236511, 0.478472], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [6.893826199209, 2.5408499738509995, 5.185130893179]}, {"abc": [0.885296, 0.494196, 0.763194], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [9.42893964258, 5.319468120292, 8.18674317663]}, {"abc": [0.189583, 0.844248, 0.338793], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [2.191364472828, 9.250990454459, 3.3255548082930004]}, {"abc": [0.661766, 0.636938, 0.911839], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [7.169063729154, 6.7928372600880005, 9.671943554164999]}, {"abc": [0.975593, 0.113568, 0.982693], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [10.341503052228001, 1.0194576830889999, 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{"abc": [0.888055, 0.329459, 0.162246], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [9.300880613421, 3.7577565221950002, 1.804798253093]}, {"abc": [0.578723, 0.720697, 0.620603], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [6.262214961291, 7.8335887802810005, 6.491210136148]}, {"abc": [0.490337, 0.673931, 0.328004], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [5.275775906541001, 7.426357491909, 3.349472856083]}, {"abc": [0.356423, 0.505076, 0.087589], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [3.805968313392, 5.633172966770999, 0.808957509821]}, {"abc": [0.61338, 0.054572, 0.800198], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [6.537260713548001, 0.37398519548000003, 8.707077852553999]}, {"abc": [0.64921, 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[7.605412220001001, 9.711094072191, 8.615019204225]}, {"abc": [0.732833, 0.029882, 0.242089], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [7.653630075593999, 0.36959393946899993, 2.7526693398710003]}, {"abc": [0.424294, 0.632922, 0.173706], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [4.551127066686, 7.026473563322001, 1.6951838612999999]}, {"abc": [0.104323, 0.745025, 0.240333], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [1.2685818924270003, 8.177119855285, 2.290845178598]}, {"abc": [0.260384, 0.892607, 0.562495], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [2.9812928963730005, 9.702758035044, 5.722956681902]}, {"abc": [0.851041, 0.658222, 0.278845], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [9.00193236615, 7.345080622653, 2.910083104423]}, {"abc": [0.354573, 0.79564, 0.323953], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [3.8897699728920005, 8.751068525365, 3.224063122333]}, {"abc": [0.178575, 0.041154, 0.775967], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [2.0221243766340002, 0.1499222079630001, 8.353988693301]}, {"abc": [0.376533, 0.245734, 0.822906], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [4.121694020514, 2.4371701206310004, 8.816853719032]}, {"abc": [0.268604, 0.057211, 0.052313], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [2.806081401345, 0.66451472438, 0.598495608076]}, {"abc": [0.262002, 0.625889, 0.780093], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [2.9949993453390005, 6.649325741930001, 8.17152138587]}, {"abc": [0.267993, 0.802102, 0.059333], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [2.9376939586860003, 8.922171567301, 0.36075421042299993]}, {"abc": [0.024426, 0.494646, 0.857616], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [0.5243451357059999, 5.112740067378, 9.005086593006]}, {"abc": [0.824524, 0.236956, 0.814618], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [8.76261757662, 2.43200726772, 8.833133867326]}, {"abc": [0.289616, 0.27465, 0.884565], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [3.2389093809059997, 2.713515300202, 9.446969825043]}, {"abc": [0.026661, 0.393787, 0.412022], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [0.43525379546099996, 4.190909933629, 4.264066766509]}, {"abc": [0.765631, 0.598654, 0.795373], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [8.214295119317999, 6.440089291623001, 8.461197381847]}, {"abc": [0.741808, 0.705875, 0.554845], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [7.936344746553001, 7.730404821376, 5.828434866584]}, {"abc": [0.112988, 0.191411, 0.286305], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [1.266660721065, 2.0189839962839997, 3.0189694565239997]}, {"abc": [0.695957, 0.63109, 0.063737], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [7.343948544018001, 7.108279523705, 0.576918580327]}, {"abc": [0.046937, 0.060821, 0.497642], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [0.602471546955, 0.464600781933, 5.327778666226999]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Triclinic", "hall": "P 1", "number": 1, "point_group": "1", "symbol": "P1", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_Si3N4\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   11.32069715\n_cell_length_b   10.89753967\n_cell_length_c   10.43716926\n_cell_angle_alpha   89.09564910\n_cell_angle_beta   88.75446133\n_cell_angle_gamma   90.51747231\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Si3N4\n_chemical_formula_sum   'Si45 N60'\n_cell_volume   1287.08886521\n_cell_formula_units_Z   15\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n  1  'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n  Si  Si0  1  0.67975200  0.75037200  0.68361000  1.0\n  Si  Si1  1  0.55458700  0.55431100  0.31980100  1.0\n  Si  Si2  1  0.87307200  0.56021300  0.68586700  1.0\n  Si  Si3  1  0.12342700  0.59223900  0.55600800  1.0\n  Si  Si4  1  0.22315000  0.07095900  0.56828100  1.0\n  Si  Si5  1  0.50248400  0.53334100  0.65320200  1.0\n  Si  Si6  1  0.35999800  0.41877100  0.15592100  1.0\n  Si  Si7  1  0.88913200  0.21278600  0.70403900  1.0\n  Si  Si8  1  0.41482800  0.75069400  0.83835700  1.0\n  Si  Si9  1  0.01452600  0.17826200  0.43810500  1.0\n  Si  Si10  1  0.25194700  0.64686100  0.04265600  1.0\n  Si  Si11  1  0.61777000  0.71771800  0.88493400  1.0\n  Si  Si12  1  0.70533300  0.38386000  0.08868600  1.0\n  Si  Si13  1  0.42111600  0.29385700  0.38642900  1.0\n  Si  Si14  1  0.55166600  0.28521400  0.60346700  1.0\n  Si  Si15  1  0.14881300  0.31939100  0.22490200  1.0\n  Si  Si16  1  0.84589900  0.52285300  0.26715600  1.0\n  Si  Si17  1  0.57253900  0.01316300  0.74554500  1.0\n  Si  Si18  1  0.08853800  0.62841800  0.26233700  1.0\n  Si  Si19  1  0.20980700  0.06340400  0.05550100  1.0\n  Si  Si20  1  0.10646100  0.92800700  0.48142700  1.0\n  Si  Si21  1  0.48174200  0.54206100  0.02803800  1.0\n  Si  Si22  1  0.63941600  0.81602100  0.34205600  1.0\n  Si  Si23  1  0.09246000  0.36823400  0.85710900  1.0\n  Si  Si24  1  0.79317000  0.96003400  0.78685700  1.0\n  Si  Si25  1  0.06064300  0.64175900  0.85960500  1.0\n  Si  Si26  1  0.84496100  0.79540200  0.25228200  1.0\n  Si  Si27  1  0.66471300  0.84116000  0.05699500  1.0\n  Si  Si28  1  0.49429800  0.05830000  0.47289400  1.0\n  Si  Si29  1  0.11337100  0.33293200  0.61987500  1.0\n  Si  Si30  1  0.86841200  0.98481800  0.34570600  1.0\n  Si  Si31  1  0.04421200  0.97122600  0.75672100  1.0\n  Si  Si32  1  0.85993100  0.20453000  0.19296300  1.0\n  Si  Si33  1  0.29008400  0.96389600  0.84239600  1.0\n  Si  Si34  1  0.66393600  0.22493000  0.34560600  1.0\n  Si  Si35  1  0.88762000  0.54549600  0.96280900  1.0\n  Si  Si36  1  0.23758800  0.84592300  0.24915300  1.0\n  Si  Si37  1  0.92216400  0.40187800  0.45745200  1.0\n  Si  Si38  1  0.77005600  0.18851700  0.90991300  1.0\n  Si  Si39  1  0.93261000  0.78617700  0.67994500  1.0\n  Si  Si40  1  0.28612600  0.52676400  0.67097400  1.0\n  Si  Si41  1  0.73332600  0.58949000  0.50317200  1.0\n  Si  Si42  1  0.66523800  0.44202900  0.84145100  1.0\n  Si  Si43  1  0.44668200  0.82765200  0.30065000  1.0\n  Si  Si44  1  0.90081500  0.85254400  0.93920200  1.0\n  N  N45  1  0.68536300  0.06099800  0.85806600  1.0\n  N  N46  1  0.67733200  0.90782200  0.68131500  1.0\n  N  N47  1  0.19057600  0.03092200  0.73359600  1.0\n  N  N48  1  0.18232100  0.72092600  0.16785400  1.0\n  N  N49  1  0.85998400  0.17007000  0.03846600  1.0\n  N  N50  1  0.57364700  0.84154200  0.18341400  1.0\n  N  N51  1  0.37280500  0.17343200  0.83818100  1.0\n  N  N52  1  0.12739400  0.67941800  0.41621500  1.0\n  N  N53  1  0.91273800  0.05514300  0.72742600  1.0\n  N  N54  1  0.71459900  0.57379300  0.34085800  1.0\n  N  N55  1  0.11882900  0.23724200  0.97592400  1.0\n  N  N56  1  0.60900500  0.56195100  0.93599900  1.0\n  N  N57  1  0.12608600  0.48040900  0.19788800  1.0\n  N  N58  1  0.38671000  0.27443700  0.82141800  1.0\n  N  N59  1  0.35438400  0.06691900  0.50618500  1.0\n  N  N60  1  0.19177900  0.23796800  0.08258500  1.0\n  N  N61  1  0.81439900  0.49619800  0.10123600  1.0\n  N  N62  1  0.01381800  0.63342000  0.69458500  1.0\n  N  N63  1  0.46256700  0.53948500  0.19675800  1.0\n  N  N64  1  0.52565200  0.70165000  0.36851400  1.0\n  N  N65  1  0.61360600  0.63029000  0.59749600  1.0\n  N  N66  1  0.83050300  0.48318100  0.55740300  1.0\n  N  N67  1  0.39305100  0.45720800  0.56976000  1.0\n  N  N68  1  0.46172400  0.11039200  0.07483400  1.0\n  N  N69  1  0.68602700  0.31983200  0.94486300  1.0\n  N  N70  1  0.51899700  0.16961000  0.35238100  1.0\n  N  N71  1  0.90375900  0.25157900  0.52529700  1.0\n  N  N72  1  0.93253700  0.66152900  0.26081100  1.0\n  N  N73  1  0.81214400  0.84405600  0.09634900  1.0\n  N  N74  1  0.22935100  0.49676900  0.10524800  1.0\n  N  N75  1  0.58161500  0.40440300  0.71339800  1.0\n  N  N76  1  0.08952200  0.12771900  0.94795500  1.0\n  N  N77  1  0.63526500  0.34207700  0.46252900  1.0\n  N  N78  1  0.01096800  0.29854200  0.74343300  1.0\n  N  N79  1  0.19004800  0.70643100  0.89670400  1.0\n  N  N80  1  0.26517600  0.80055000  0.84167500  1.0\n  N  N81  1  0.14122500  0.20485400  0.52738700  1.0\n  N  N82  1  0.78317700  0.10935000  0.31665600  1.0\n  N  N83  1  0.56674900  0.12477100  0.61861700  1.0\n  N  N84  1  0.39736100  0.62055600  0.73178800  1.0\n  N  N85  1  0.55781700  0.10083700  0.09232800  1.0\n  N  N86  1  0.39553100  0.66909100  0.99306000  1.0\n  N  N87  1  0.80981100  0.50597200  0.82347000  1.0\n  N  N88  1  0.99347700  0.02177300  0.41613000  1.0\n  N  N89  1  0.93646200  0.69610800  0.94102600  1.0\n  N  N90  1  0.16501700  0.80749600  0.39702100  1.0\n  N  N91  1  0.30389500  0.32649700  0.28303200  1.0\n  N  N92  1  0.40430400  0.32364100  0.55446000  1.0\n  N  N93  1  0.43951500  0.39089400  0.01907800  1.0\n  N  N94  1  0.20072900  0.40635900  0.74002300  1.0\n  N  N95  1  0.20751200  0.98385300  0.19066300  1.0\n  N  N96  1  0.81461200  0.70660200  0.60500600  1.0\n  N  N97  1  0.01018100  0.25024200  0.28290900  1.0\n  N  N98  1  0.44132500  0.93214100  0.80107600  1.0\n  N  N99  1  0.06639200  0.44860500  0.51173500  1.0\n  N  N100  1  0.04315700  0.87013400  0.61831600  1.0\n  N  N101  1  0.54719800  0.40093700  0.37314700  1.0\n  N  N102  1  0.73593600  0.30520100  0.22259900  1.0\n  N  N103  1  0.03306100  0.49522200  0.92757000  1.0\n  N  N104  1  0.53891200  0.92155600  0.40930900  1.0\n", "composition": {"N": 60.0, "Si": 45.0}, "description": "", "elements": ["N", "Si"], "formula": "Si3N4", "identifiers": {"materials_project_id": "mp-1245123"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.6301999999999994, "density": 2.714799731364011, "energy_above_hull": 0.7458383981428582, "formation_energy_per_atom": -0.5751050647142858, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0032271, "volume": 1287.0888652069268}, "record_id": "mp-1245123", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 11.320697146204248, "alpha": 89.09564910231971, "b": 10.89753967491135, "beta": 88.75446132766926, "c": 10.437169264438753, "gamma": 90.51747231133913, "matrix": [[11.319796, -0.057605, 0.130706], [-0.044017, 10.897077, 0.090257], [0.106787, 0.07873, 10.436326]], "pbc": [true, true, true], "volume": 1287.0888652069268}, "properties": {}, "sites": [{"abc": [0.679752, 0.750372, 0.68361], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [7.734625507338, 8.191524963984, 7.290950807375999]}, {"abc": [0.554587, 0.554311, 0.319801], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [6.287563186352001, 6.033600597542, 3.4600657874749996]}, {"abc": [0.873072, 0.560213, 0.685867], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [9.93157971702, 6.108389193750999, 7.322610498214999]}, {"abc": [0.123427, 0.592239, 0.556008], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [1.430474303125, 6.490338482908, 5.872267111492999]}, {"abc": [0.22315, 0.070959, 0.568281], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [2.583574098244, 0.8051318942229998, 5.966337365969]}, {"abc": [0.502484, 0.533341, 0.653202], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [5.734293784441, 5.834338946896999, 6.930844448192999]}, {"abc": [0.359998, 0.418771, 0.155921], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [4.0733212131280006, 4.554917807907, 1.7120932989809998]}, {"abc": [0.889132, 0.212786, 0.704039], "label": "Si", "properties": {"magmom": 0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [10.130608868403, 2.322955968132, 7.483000833907999]}, {"abc": [0.414828, 0.750694, 0.838357], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [4.752250666249, 8.222478001108, 8.871342853307999]}, {"abc": [0.014526, 0.178262, 0.438105], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [0.203368716877, 1.9761899765939999, 4.590194630919999]}, {"abc": [0.251947, 0.646861, 0.042656], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [2.8280708684469995, 7.037739025242, 0.536486639715]}, {"abc": [0.61777, 0.717718, 0.884934], "label": "Si", "properties": {"magmom": 0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [7.055938028772001, 7.8551125232559995, 9.380985031629999]}, {"abc": [0.705333, 0.38386, 0.088686], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [7.97679981833, 4.149303518535, 1.052393314754]}, {"abc": [0.421116, 0.293857, 0.386429], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [4.79527810239, 3.2083475239789996, 4.114464058998999]}, {"abc": [0.551666, 0.285214, 0.603467], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [6.296634746026999, 3.123731156458, 6.3958269584359995]}, {"abc": [0.148813, 0.319391, 0.224902], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [1.6944907783749998, 3.4895624817019995, 2.395428615517]}, {"abc": [0.845899, 0.522853, 0.267156], "label": "Si", "properties": {"magmom": 0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [9.580918483875001, 5.669874580666, 2.945882326771]}, {"abc": [0.572539, 0.013163, 0.745545], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [6.560059800188, 0.16915387330599999, 7.856773003094999]}, {"abc": [0.088538, 0.628418, 0.262337], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [1.002585204361, 6.863472894706, 2.806126025116]}, {"abc": [0.209807, 0.063404, 0.055501], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [2.378108370791, 0.683201931603, 0.6123722178959999]}, {"abc": [0.106461, 0.928007, 0.481427], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [1.2156788628860002, 10.144333797344, 5.122003336467]}, {"abc": [0.481742, 0.542061, 0.028038], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [5.432355359501, 5.881337139527, 0.40450507791699997]}, {"abc": [0.639416, 0.816021, 0.342056], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [7.238667016851, 8.882340180817, 3.7270350413489997]}, {"abc": [0.09246, 0.368234, 0.857109], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [1.121947880965, 4.074828285288, 8.990389714432]}, {"abc": [0.79317, 0.960034, 0.786857], "label": "Si", "properties": {"magmom": 0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [9.020290875201002, 10.477823114378001, 8.402218034139999]}, {"abc": [0.060643, 0.641759, 0.859605], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [0.75001272206, 7.057480600078, 9.036967657251]}, {"abc": [0.844961, 0.795402, 0.252282], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [9.556715376056, 8.638745023409001, 2.815129266712]}, {"abc": [0.664713, 0.84116, 0.056995], "label": "Si", "properties": {"magmom": 0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [7.493476543892999, 9.132381713305, 0.7576209558679998]}, {"abc": [0.494298, 0.0583, 0.472894], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [5.643285263686001, 0.6440564974299999, 5.005145644932]}, {"abc": [0.113371, 0.332932, 0.619875], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [1.334876516097, 3.670257662059, 6.5140852927]}, {"abc": [0.868412, 0.984818, 0.345706], "label": "Si", "properties": {"magmom": 0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [9.823814856668, 10.708830137106, 3.8102938932540003]}, {"abc": [0.044212, 0.971226, 0.756721], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [0.538528331337, 10.640554318472, 7.9908257657999995]}, {"abc": [0.859931, 0.20453, 0.192963], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [9.745846636947, 2.194434810545, 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{"abc": [0.770056, 0.188517, 0.909913], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [8.805745755318, 2.0815626394189994, 9.613814618043]}, {"abc": [0.93261, 0.786177, 0.679945], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [10.594959081266001, 8.566840375428999, 7.2889833822189996]}, {"abc": [0.286126, 0.526764, 0.670974], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [3.2873526798459998, 5.776531363618, 7.087445924827999]}, {"abc": [0.733326, 0.58949, 0.503172], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [8.32888536853, 6.421089408059999, 5.400322733157999]}, {"abc": [0.665238, 0.442029, 0.841451], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [7.600757688892001, 4.844750451473, 8.908503758506999]}, {"abc": [0.446682, 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[4.548875890060001, 6.796970203647, 7.745125120646]}, {"abc": [0.557817, 0.100837, 0.092328], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [6.319795533239001, 1.0739644886039998, 1.045576380839]}, {"abc": [0.395531, 0.669091, 0.99306], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [4.553924751349, 7.346535197552, 10.475986318833]}, {"abc": [0.809811, 0.505972, 0.82347], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [9.232559839921999, 5.531798474288999, 8.74551604259]}, {"abc": [0.993477, 0.021773, 0.41613], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [11.289435862861001, 0.21279472983599998, 4.474686908803]}, {"abc": [0.936462, 0.696108, 0.941026], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [10.670407559378, 7.605684559786, 10.006083932404001]}, {"abc": [0.165017, 0.807496, 0.397021], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [1.8748119066270001, 8.821097748237, 4.23789146332]}, {"abc": [0.303895, 0.326497, 0.283032], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [3.455882125155, 3.5626401871539994, 3.0230037600309996]}, {"abc": [0.404304, 0.323641, 0.55446], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [4.621602216107, 3.547103601237, 5.868581138321]}, {"abc": [0.439515, 0.390894, 0.019078], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [4.960051440128001, 4.2357857662030005, 0.291832394776]}, {"abc": [0.200729, 0.406359, 0.740023], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [2.3333494632819995, 4.474824329388, 7.7860345044349994]}, {"abc": [0.207512, 0.983853, 0.190663], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [2.326047579832, 10.724179066911, 2.1057439078309996]}, {"abc": [0.814612, 0.706602, 0.605006], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [9.254745934639999, 7.700602800473998, 6.484290300742]}, {"abc": [0.010181, 0.250242, 0.282909], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [0.134442944345, 2.7485932916989997, 2.976447362314]}, {"abc": [0.441325, 0.932141, 0.801076], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [5.040223422115001, 10.195258438711999, 8.502106362463]}, {"abc": [0.066392, 0.448605, 0.511735], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [0.7864442951920001, 4.924947612974999, 5.389800859847]}, {"abc": [0.043157, 0.870134, 0.618316], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [0.5162558583860001, 9.528111158013001, 6.537123910295999]}, {"abc": [0.547198, 0.400937, 0.373147], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [6.216368936367999, 4.366897883668999, 4.0019931705189995]}, {"abc": [0.735936, 0.305201, 0.222599], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [8.340982036051999, 3.300930423467, 2.4468535087469996]}, {"abc": [0.033061, 0.495222, 0.92757], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [0.45149800637200005, 5.467595373289, 9.72944143094]}, {"abc": [0.538912, 0.921556, 0.409309], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [6.103518651682999, 10.043447563622, 4.425298070497999]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Triclinic", "hall": "P 1", "number": 1, "point_group": "1", "symbol": "P1", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_Si3N4\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   10.56110328\n_cell_length_b   10.10411414\n_cell_length_c   10.98113807\n_cell_angle_alpha   85.71973034\n_cell_angle_beta   89.50014613\n_cell_angle_gamma   88.00412909\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Si3N4\n_chemical_formula_sum   'Si45 N60'\n_cell_volume   1167.80451288\n_cell_formula_units_Z   15\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n  1  'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n  Si  Si0  1  0.88334200  0.81953000  0.56178800  1.0\n  Si  Si1  1  0.14831500  0.18279000  0.48130600  1.0\n  Si  Si2  1  0.95956400  0.41004300  0.83781800  1.0\n  Si  Si3  1  0.39033700  0.46144700  0.89607500  1.0\n  Si  Si4  1  0.19205600  0.96168400  0.90468900  1.0\n  Si  Si5  1  0.22319900  0.68848300  0.51587300  1.0\n  Si  Si6  1  0.49482700  0.86733600  0.26289600  1.0\n  Si  Si7  1  0.75719300  0.26407400  0.70605900  1.0\n  Si  Si8  1  0.69493900  0.69893900  0.61898000  1.0\n  Si  Si9  1  0.22344400  0.19925800  0.21550000  1.0\n  Si  Si10  1  0.63475600  0.30726200  0.96105500  1.0\n  Si  Si11  1  0.64061200  0.06987200  0.90129300  1.0\n  Si  Si12  1  0.76411900  0.70473400  0.06252700  1.0\n  Si  Si13  1  0.74794400  0.96731700  0.12749800  1.0\n  Si  Si14  1  0.14690400  0.45973800  0.37002100  1.0\n  Si  Si15  1  0.10429600  0.25292800  0.97463400  1.0\n  Si  Si16  1  0.16913400  0.67135200  0.79582800  1.0\n  Si  Si17  1  0.90303400  0.33495600  0.37329000  1.0\n  Si  Si18  1  0.44245300  0.42021100  0.28410100  1.0\n  Si  Si19  1  0.87096200  0.07567500  0.52737200  1.0\n  Si  Si20  1  0.64056900  0.01292100  0.64039400  1.0\n  Si  Si21  1  0.70196100  0.44195400  0.20280600  1.0\n  Si  Si22  1  0.49011900  0.63719400  0.09825600  1.0\n  Si  Si23  1  0.00273600  0.32724200  0.58886100  1.0\n  Si  Si24  1  0.65680700  0.45625400  0.47124800  1.0\n  Si  Si25  1  0.50512100  0.16024000  0.16783100  1.0\n  Si  Si26  1  0.96900600  0.50591200  0.17069200  1.0\n  Si  Si27  1  0.04296400  0.73215300  0.02487900  1.0\n  Si  Si28  1  0.36462800  0.48676700  0.53761300  1.0\n  Si  Si29  1  0.02775200  0.74261400  0.30833800  1.0\n  Si  Si30  1  0.23036800  0.48429700  0.11345500  1.0\n  Si  Si31  1  0.89333200  0.65307700  0.82232300  1.0\n  Si  Si32  1  0.24496800  0.29570500  0.74005000  1.0\n  Si  Si33  1  0.03454100  0.00198800  0.13582700  1.0\n  Si  Si34  1  0.65458900  0.00993400  0.36856500  1.0\n  Si  Si35  1  0.42937600  0.69649600  0.68749900  1.0\n  Si  Si36  1  0.50447400  0.27805500  0.56116800  1.0\n  Si  Si37  1  0.86917900  0.25091800  0.10659300  1.0\n  Si  Si38  1  0.74308500  0.74608600  0.35336400  1.0\n  Si  Si39  1  0.39814800  0.97873300  0.51318500  1.0\n  Si  Si40  1  0.37717300  0.14835900  0.97882600  1.0\n  Si  Si41  1  0.21792800  0.94223200  0.35418900  1.0\n  Si  Si42  1  0.13528900  0.93068500  0.63203600  1.0\n  Si  Si43  1  0.39448700  0.97890000  0.77335400  1.0\n  Si  Si44  1  0.64654700  0.57184000  0.86777300  1.0\n  N  N45  1  0.51461400  0.10039600  0.53402000  1.0\n  N  N46  1  0.34506800  0.28567800  0.87563600  1.0\n  N  N47  1  0.36498000  0.53287800  0.03312600  1.0\n  N  N48  1  0.58497200  0.65388200  0.72884700  1.0\n  N  N49  1  0.16269300  0.75917300  0.64702500  1.0\n  N  N50  1  0.60334200  0.02431500  0.21504400  1.0\n  N  N51  1  0.80084000  0.51816600  0.85557300  1.0\n  N  N52  1  0.75801900  0.80005100  0.19133800  1.0\n  N  N53  1  0.97223200  0.19760600  0.48061400  1.0\n  N  N54  1  0.38205700  0.93962600  0.36227200  1.0\n  N  N55  1  0.28518000  0.48594800  0.26208700  1.0\n  N  N56  1  0.89173500  0.73674400  0.95868800  1.0\n  N  N57  1  0.88045700  0.07527500  0.13923400  1.0\n  N  N58  1  0.43890000  0.77441600  0.16352500  1.0\n  N  N59  1  0.60941000  0.84669000  0.38016800  1.0\n  N  N60  1  0.71484700  0.31714600  0.09776500  1.0\n  N  N61  1  0.97721000  0.94853400  0.58949300  1.0\n  N  N62  1  0.35424800  0.99309800  0.92495100  1.0\n  N  N63  1  0.69384800  0.61906700  0.47913400  1.0\n  N  N64  1  0.21168800  0.52250200  0.49602600  1.0\n  N  N65  1  0.14633200  0.79491500  0.90945000  1.0\n  N  N66  1  0.41658300  0.87446300  0.65126100  1.0\n  N  N67  1  0.03858500  0.57293600  0.81010000  1.0\n  N  N68  1  0.37525500  0.34552500  0.63945100  1.0\n  N  N69  1  0.10716500  0.06883700  0.99651800  1.0\n  N  N70  1  0.18102600  0.31677400  0.09795300  1.0\n  N  N71  1  0.64752000  0.34593400  0.60325000  1.0\n  N  N72  1  0.89448300  0.77921500  0.40670600  1.0\n  N  N73  1  0.71195000  0.94918700  0.98361300  1.0\n  N  N74  1  0.76978500  0.11147400  0.64536500  1.0\n  N  N75  1  0.38849800  0.65468000  0.54640600  1.0\n  N  N76  1  0.99492600  0.43165400  0.46020800  1.0\n  N  N77  1  0.08644900  0.56527200  0.06505700  1.0\n  N  N78  1  0.20120400  0.27239000  0.35702600  1.0\n  N  N79  1  0.21614700  0.00266800  0.74804100  1.0\n  N  N80  1  0.21937100  0.01883200  0.50441700  1.0\n  N  N81  1  0.74421200  0.38713700  0.35673800  1.0\n  N  N82  1  0.78959500  0.06799100  0.39824200  1.0\n  N  N83  1  0.48695000  0.42135700  0.44540400  1.0\n  N  N84  1  0.55162900  0.43844300  0.89098400  1.0\n  N  N85  1  0.11921700  0.33321200  0.83193300  1.0\n  N  N86  1  0.71202400  0.87154500  0.58941500  1.0\n  N  N87  1  0.32767800  0.59892200  0.79133300  1.0\n  N  N88  1  0.62048100  0.66437900  0.99413300  1.0\n  N  N89  1  0.94758600  0.30715000  0.97708100  1.0\n  N  N90  1  0.49977100  0.26749700  0.27020100  1.0\n  N  N91  1  0.89948900  0.34116000  0.70454600  1.0\n  N  N92  1  0.15036800  0.25362900  0.61831600  1.0\n  N  N93  1  0.53975600  0.16929600  0.00373300  1.0\n  N  N94  1  0.81378700  0.55660400  0.14725600  1.0\n  N  N95  1  0.85335400  0.69365300  0.67078300  1.0\n  N  N96  1  0.16044000  0.78827800  0.39078700  1.0\n  N  N97  1  0.13580100  0.04905100  0.25185900  1.0\n  N  N98  1  0.55525300  0.52247900  0.21114900  1.0\n  N  N99  1  0.35064300  0.12798000  0.13602500  1.0\n  N  N100  1  0.55296100  0.02665800  0.77514500  1.0\n  N  N101  1  0.94626600  0.33482500  0.22106500  1.0\n  N  N102  1  0.04278200  0.57876600  0.28794900  1.0\n  N  N103  1  0.03657900  0.82795500  0.15640600  1.0\n  N  N104  1  0.71117000  0.22066900  0.85258400  1.0\n", "composition": {"N": 60.0, "Si": 45.0}, "description": "", "elements": ["N", "Si"], "formula": "Si3N4", "identifiers": {"materials_project_id": "mp-1245229"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 1.4928, "density": 2.9921005330677852, "energy_above_hull": 0.36439846319047753, "formation_energy_per_atom": -0.9565449996666671, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 9.12e-05, "volume": 1167.8045128793856}, "record_id": "mp-1245229", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 10.561103276773549, "alpha": 85.71973033640081, "b": 10.104114140550323, "beta": 89.50014612725995, "c": 10.981138070722452, "gamma": 88.00412909267978, "matrix": [[10.559446, 0.182119, 0.04284], [0.176255, 10.09494, 0.392738], [0.044521, 0.39261, 10.974027]], "pbc": [true, true, true], "volume": 1167.8045128793856}, "properties": {}, "sites": [{"abc": [0.883342, 0.81953, 0.561788], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [9.49705977223, 8.654543126577998, 6.5247796246959995]}, {"abc": [0.148315, 0.18279, 0.481306], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [1.619770109366, 2.061230610745, 5.360007432882]}, {"abc": [0.959564, 0.410043, 0.837818], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [10.242036865687, 4.643050043515999, 9.396384542579998]}, {"abc": [0.390337, 0.461447, 0.896075], "label": "Si", "properties": {"magmom": 0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [4.242968969362, 5.081175568032999, 10.031501052990999]}, {"abc": [0.192056, 0.961684, 0.904689], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [2.2377842333649998, 10.098309273914, 10.313999042434999]}, {"abc": [0.223199, 0.688483, 0.515873], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [2.501173540752, 7.193380253230999, 5.941159512185]}, {"abc": [0.494827, 0.867336, 0.262896], "label": "Si", "properties": {"magmom": 0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [5.389675685338, 8.949037876813, 3.24686199684]}, {"abc": [0.757193, 0.264074, 0.706059], "label": "Si", "properties": {"magmom": 0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [8.073517410687, 3.0809162415169995, 7.884460572325]}, {"abc": [0.694939, 0.698939, 0.61898], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [7.488919945818998, 7.425326602200999, 7.096974324201999]}, {"abc": [0.223444, 0.199258, 0.2155], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [2.404159346314, 2.1367984073559994, 2.452731347864]}, {"abc": [0.634756, 0.307262, 0.961055], "label": "Si", "properties": {"magmom": 0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [6.799615298641, 3.5947123857939998, 10.694509928881]}, {"abc": [0.640612, 0.069872, 0.901293], "label": "Si", "properties": {"magmom": 0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [6.8169495759649985, 1.1758779092379998, 9.945698924526999]}, {"abc": [0.764119, 0.704734, 0.062527], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [8.195669973811, 7.2779567595909995, 0.9956836658809999]}, {"abc": [0.747944, 0.967317, 0.127498], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [8.074045075317, 9.951278879096, 1.811110559352]}, {"abc": [0.146904, 0.459738, 0.370021], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [1.648729681315, 4.813055480106, 4.247470394571]}, {"abc": [0.104296, 0.252928, 0.974634], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [1.18927948497, 2.9549383222839998, 10.799462308622001]}, {"abc": [0.169134, 0.671352, 0.795828], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [1.939721544912, 7.120510704905999, 9.004349101692]}, {"abc": [0.903034, 0.334956, 0.37329], "label": "Si", "properties": {"magmom": 0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [9.611195673034, 3.692377758586, 4.266730464918]}, {"abc": [0.442453, 0.420211, 0.284101], "label": "Si", "properties": {"magmom": 0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [4.758771311464, 4.434124823857, 3.3017195589649995]}, {"abc": [0.870962, 0.075675, 0.527372], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [9.233693432989, 1.129604833898, 5.854427027273999]}, {"abc": [0.640569, 0.012921, 0.640394], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [6.794842136903, 0.498521593791, 7.060217590295999]}, {"abc": [0.701961, 0.441954, 0.202806], "label": "Si", "properties": {"magmom": 0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [7.499245001802, 4.668963211778999, 2.4292426590539997]}, {"abc": [0.490119, 0.637194, 0.098256], "label": "Si", "properties": {"magmom": 0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [5.292068197920001, 6.560271468681, 1.3495109920439998]}, {"abc": [0.002736, 0.327242, 0.588861], "label": "Si", "properties": {"magmom": 0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [0.112785363547, 3.5351793502739994, 6.590814092082999]}, {"abc": [0.656807, 0.456254, 0.471248], "label": "Si", "properties": {"magmom": 0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [7.0369155299, 4.910490466073, 5.378814171027999]}, {"abc": [0.505121, 0.16024, 0.167831], "label": "Si", "properties": {"magmom": 0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [5.369513028117001, 1.7754974459089998, 1.9263536461970001]}, {"abc": [0.969006, 0.505912, 0.170692], "label": "Si", "properties": {"magmom": 0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [10.328935428768, 5.350641075113999, 2.11338170078]}, {"abc": [0.042964, 0.732153, 0.024879], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [0.5838293029180001, 7.408632910726, 0.562407700407]}, {"abc": [0.364628, 0.486767, 0.537613], "label": "Si", "properties": {"magmom": 0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [3.9599998620459997, 5.1913615856419995, 6.106572139117]}, {"abc": [0.027752, 0.742614, 0.308338], "label": "Si", "properties": {"magmom": 0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [0.4376626920599999, 7.622754521827999, 3.6765511699379996]}, {"abc": [0.230368, 0.484297, 0.113455], "label": "Si", "properties": {"magmom": 0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [2.5229693539179996, 4.975447114522, 1.4451290335909999]}, {"abc": [0.893332, 0.653077, 0.822323], "label": "Si", "properties": {"magmom": 0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [9.58480974299, 7.078318093917999, 9.318953302427001]}, {"abc": [0.244968, 0.295705, 0.74005], "label": "Si", "properties": {"magmom": 0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [2.6717936185529996, 3.320288590392, 8.247957700759999]}, {"abc": [0.034541, 0.001988, 0.135827], "label": "Si", "properties": {"magmom": 0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [0.371131373093, 0.079686351569, 1.4928296649130002]}, {"abc": [0.654589, 0.009934, 0.368565], "label": "Si", "properties": {"magmom": 0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [6.930256997228999, 0.364198532701, 4.076586313307]}, {"abc": [0.429376, 0.696496, 0.687499], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [4.687341731155, 7.379201840374, 7.8365675023609995]}, {"abc": [0.504474, 0.278055, 0.561168], "label": "Si", "properties": {"magmom": 0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [5.400958305956999, 3.1191430105859994, 6.289087214286]}, {"abc": [0.869179, 0.250918, 0.106593], "label": "Si", "properties": {"magmom": 0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [9.227019893877, 2.733145642951, 1.305535121855]}, {"abc": [0.743085, 0.746086, 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[{"element": "N", "occu": 1.0}], "xyz": [5.878170655941, 0.674145293329, 8.540620617759]}, {"abc": [0.946266, 0.334825, 0.221065], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [10.060901343876, 3.639163632804, 2.5980098150449997]}, {"abc": [0.042782, 0.578766, 0.287949], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [0.566584397531, 5.963451115987999, 3.389096282811]}, {"abc": [0.036579, 0.827955, 0.156406], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [0.539148535285, 8.426224338261, 2.043140102112]}, {"abc": [0.71117, 0.220669, 0.852584], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [7.586413118678999, 2.6918908883299997, 9.473411460289999]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Triclinic", "hall": "P 1", "number": 1, "point_group": "1", "symbol": "P1", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_Si3N4\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   10.51802003\n_cell_length_b   10.83717979\n_cell_length_c   10.55776912\n_cell_angle_alpha   89.04331139\n_cell_angle_beta   87.75024158\n_cell_angle_gamma   91.09395334\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Si3N4\n_chemical_formula_sum   'Si45 N60'\n_cell_volume   1202.10431664\n_cell_formula_units_Z   15\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n  1  'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n  Si  Si0  1  0.03442000  0.63165800  0.56686000  1.0\n  Si  Si1  1  0.77770200  0.61372700  0.45152400  1.0\n  Si  Si2  1  0.67207300  0.78203100  0.72598900  1.0\n  Si  Si3  1  0.19651100  0.59833000  0.28730700  1.0\n  Si  Si4  1  0.22726300  0.31141500  0.29737600  1.0\n  Si  Si5  1  0.61936500  0.55703400  0.86802200  1.0\n  Si  Si6  1  0.64954300  0.79444200  0.01561800  1.0\n  Si  Si7  1  0.03911200  0.90810100  0.68763300  1.0\n  Si  Si8  1  0.30174700  0.57623500  0.83872200  1.0\n  Si  Si9  1  0.14572500  0.34708700  0.99106800  1.0\n  Si  Si10  1  0.31907400  0.67733200  0.53539100  1.0\n  Si  Si11  1  0.45218900  0.75378100  0.18271500  1.0\n  Si  Si12  1  0.74897700  0.15211100  0.04283900  1.0\n  Si  Si13  1  0.58094000  0.31677800  0.18800700  1.0\n  Si  Si14  1  0.65402300  0.39349900  0.62260200  1.0\n  Si  Si15  1  0.47842500  0.00944000  0.01237900  1.0\n  Si  Si16  1  0.97363200  0.48507400  0.14089300  1.0\n  Si  Si17  1  0.43013500  0.92190000  0.76571600  1.0\n  Si  Si18  1  0.33498100  0.88478500  0.35515800  1.0\n  Si  Si19  1  0.95054900  0.95345900  0.99856600  1.0\n  Si  Si20  1  0.75249000  0.99288400  0.56725100  1.0\n  Si  Si21  1  0.07325600  0.12974900  0.80801000  1.0\n  Si  Si22  1  0.20290300  0.13274800  0.05270700  1.0\n  Si  Si23  1  0.22046100  0.12076000  0.41869800  1.0\n  Si  Si24  1  0.41858000  0.75449300  0.90633500  1.0\n  Si  Si25  1  0.53097500  0.58943400  0.60470800  1.0\n  Si  Si26  1  0.91369900  0.86974100  0.46836600  1.0\n  Si  Si27  1  0.94711200  0.18185700  0.48751800  1.0\n  Si  Si28  1  0.47043100  0.24030000  0.44452100  1.0\n  Si  Si29  1  0.95683500  0.38028200  0.66863500  1.0\n  Si  Si30  1  0.88207400  0.02259300  0.24743300  1.0\n  Si  Si31  1  0.09450700  0.69592700  0.98419100  1.0\n  Si  Si32  1  0.87247000  0.30572400  0.24295400  1.0\n  Si  Si33  1  0.44260100  0.97439000  0.55545000  1.0\n  Si  Si34  1  0.97635400  0.42792400  0.39392400  1.0\n  Si  Si35  1  0.69309000  0.56356200  0.15267900  1.0\n  Si  Si36  1  0.22413700  0.94251300  0.16524700  1.0\n  Si  Si37  1  0.64900200  0.87181500  0.38367400  1.0\n  Si  Si38  1  0.82169800  0.20935400  0.73984500  1.0\n  Si  Si39  1  0.96355800  0.55009100  0.87332600  1.0\n  Si  Si40  1  0.45294700  0.49782400  0.33401700  1.0\n  Si  Si41  1  0.39363100  0.46925500  0.04025300  1.0\n  Si  Si42  1  0.69946100  0.99417000  0.85812200  1.0\n  Si  Si43  1  0.58905100  0.05402000  0.24668300  1.0\n  Si  Si44  1  0.95228500  0.74011600  0.19088800  1.0\n  N  N45  1  0.96886300  0.77177700  0.61329700  1.0\n  N  N46  1  0.57886100  0.73880500  0.61775500  1.0\n  N  N47  1  0.93346500  0.57142400  0.45415200  1.0\n  N  N48  1  0.50155400  0.88811600  0.29436900  1.0\n  N  N49  1  0.74159300  0.27629600  0.14491300  1.0\n  N  N50  1  0.76082900  0.90165800  0.97456400  1.0\n  N  N51  1  0.47923600  0.84092400  0.03666900  1.0\n  N  N52  1  0.56697400  0.28904700  0.55212300  1.0\n  N  N53  1  0.98282800  0.98936800  0.83365200  1.0\n  N  N54  1  0.60321500  0.46546700  0.25881200  1.0\n  N  N55  1  0.00836000  0.43341300  0.98582800  1.0\n  N  N56  1  0.47716300  0.34870000  0.07439000  1.0\n  N  N57  1  0.17633900  0.64505300  0.46127700  1.0\n  N  N58  1  0.53351300  0.00577300  0.85731800  1.0\n  N  N59  1  0.23477000  0.99946800  0.31672400  1.0\n  N  N60  1  0.57048300  0.48778800  0.73274400  1.0\n  N  N61  1  0.70602800  0.50756900  0.99469800  1.0\n  N  N62  1  0.24608200  0.71524000  0.91668300  1.0\n  N  N63  1  0.62363000  0.72424800  0.86991800  1.0\n  N  N64  1  0.10574600  0.99937700  0.07638900  1.0\n  N  N65  1  0.44870700  0.59033000  0.93264200  1.0\n  N  N66  1  0.60234900  0.97452900  0.50345200  1.0\n  N  N67  1  0.01666500  0.52641200  0.70628500  1.0\n  N  N68  1  0.75902100  0.76045100  0.41448100  1.0\n  N  N69  1  0.75279900  0.14473200  0.87528200  1.0\n  N  N70  1  0.79278000  0.35697100  0.69371300  1.0\n  N  N71  1  0.88255500  0.07301500  0.08938700  1.0\n  N  N72  1  0.44297400  0.59516000  0.46189400  1.0\n  N  N73  1  0.28790600  0.79911700  0.22214400  1.0\n  N  N74  1  0.26447100  0.44932200  0.94054100  1.0\n  N  N75  1  0.45443600  0.24869400  0.81501700  1.0\n  N  N76  1  0.59945700  0.08103400  0.08551200  1.0\n  N  N77  1  0.99860200  0.33080800  0.51869500  1.0\n  N  N78  1  0.73987100  0.92369900  0.71742900  1.0\n  N  N79  1  0.18276800  0.00776900  0.73766100  1.0\n  N  N80  1  0.15781000  0.20395300  0.91707800  1.0\n  N  N81  1  0.04156400  0.96702700  0.53605500  1.0\n  N  N82  1  0.54226400  0.19293500  0.30064700  1.0\n  N  N83  1  0.37126000  0.25915200  0.75437600  1.0\n  N  N84  1  0.98256600  0.80147300  0.03997800  1.0\n  N  N85  1  0.72606900  0.97957500  0.28309400  1.0\n  N  N86  1  0.36307900  0.57854000  0.21533500  1.0\n  N  N87  1  0.95541800  0.87285400  0.29440500  1.0\n  N  N88  1  0.91455800  0.16579200  0.32528600  1.0\n  N  N89  1  0.85263700  0.59776800  0.18579900  1.0\n  N  N90  1  0.34597800  0.84185700  0.50979600  1.0\n  N  N91  1  0.07953200  0.09277000  0.51053700  1.0\n  N  N92  1  0.37271400  0.35652400  0.36519400  1.0\n  N  N93  1  0.19311900  0.27311100  0.13612300  1.0\n  N  N94  1  0.34215300  0.61659200  0.68570000  1.0\n  N  N95  1  0.33493200  0.04202700  0.07434000  1.0\n  N  N96  1  0.98314300  0.24482500  0.75522700  1.0\n  N  N97  1  0.29100100  0.00517300  0.77718200  1.0\n  N  N98  1  0.36942600  0.10901200  0.49445600  1.0\n  N  N99  1  0.08502400  0.63213000  0.16398700  1.0\n  N  N100  1  0.80019000  0.55471900  0.88711500  1.0\n  N  N101  1  0.67355400  0.52432000  0.52521600  1.0\n  N  N102  1  0.12786900  0.44446400  0.31156000  1.0\n  N  N103  1  0.61549000  0.70318400  0.15152000  1.0\n  N  N104  1  0.82320400  0.13149300  0.59455500  1.0\n", "composition": {"N": 60.0, "Si": 45.0}, "description": "", "elements": ["N", "Si"], "formula": "Si3N4", "identifiers": {"materials_project_id": "mp-1245249"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.6779000000000002, "density": 2.9067265270784697, "energy_above_hull": 0.5863529750952399, "formation_energy_per_atom": -0.7345904877619043, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0003712, "volume": 1202.104316644249}, "record_id": "mp-1245249", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 10.518020032756592, "alpha": 89.0433113870074, "b": 10.837179789726985, "beta": 87.7502415818558, "c": 10.557769115242719, "gamma": 91.09395334129256, "matrix": [[10.515448, -0.105803, 0.207134], [-0.099629, 10.836375, 0.086699], [0.207577, 0.09375, 10.555312]], "pbc": [true, true, true], "volume": 1202.1043166442491}, "properties": {}, "sites": [{"abc": [0.03442, 0.631658, 0.56686], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [0.416677363498, 6.894384345490001, 6.045277829542001]}, {"abc": [0.777702, 0.613727, 0.451524], "label": "Si", "properties": {"magmom": 0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [8.210465930561, 6.610623089919, 4.980274738728999]}, {"abc": [0.672073, 0.782031, 0.725989], "label": "Si", "properties": {"magmom": 0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [7.139934335857999, 8.471335306756002, 7.870050878019001]}, {"abc": [0.196511, 0.59833, 0.287307], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [2.0664285074969992, 6.489871831667001, 3.1251937469280002]}, {"abc": [0.227263, 0.311415, 0.297376], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [2.420474711741, 3.378443613436, 3.212969724639]}, {"abc": [0.619365, 0.557034, 0.868022], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [6.637585112828, 6.052075699155, 9.338828873539999]}, {"abc": [0.649543, 0.794442, 0.015618], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [6.754328115831999, 8.541612017220999, 0.36827262953600004]}, {"abc": [0.039112, 0.908101, 0.687633], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [0.463543802888, 9.900850400689, 7.345013730103001]}, {"abc": [0.301747, 0.576235, 0.838722], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [3.2896945674349993, 6.291002997784001, 8.965433452627]}, {"abc": [0.145725, 0.347087, 0.991068], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [1.703506651313, 3.8386593724499996, 10.521308651179]}, {"abc": [0.319074, 0.677332, 0.535391], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [3.398859002931, 7.356257471328001, 5.776034127976]}, {"abc": [0.452189, 0.753781, 0.182715], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [4.717798899978, 8.137540162357999, 2.087629607325]}, {"abc": [0.748977, 0.152111, 0.042839], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [7.86956642098, 1.5731039803440001, 0.6205054842750001]}, {"abc": [0.58094, 0.316778, 0.188007], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [6.116310014797, 3.3888856611800002, 2.1322693049660004]}, {"abc": [0.654023, 0.393499, 0.622602], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [6.9673787907869995, 4.253274068156, 6.7413447317070005]}, {"abc": [0.478425, 0.00944, 0.012379], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [5.032482307322999, 0.05283711097500001, 0.230580729758]}, {"abc": [0.973632, 0.485074, 0.140893], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [10.219095375851, 5.166639299004, 1.7308972950300001]}, {"abc": [0.430135, 0.9219, 0.765716], "label": "Si", "properties": {"magmom": 0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [4.590159280511999, 10.016330414095, 8.251394674582]}, {"abc": [0.334981, 0.884785, 0.355158], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [3.5080476738889996, 9.585716122132, 3.8948994284649996]}, {"abc": [0.950549, 0.953459, 0.998566], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [10.107735748822998, 10.325083897778, 10.819730640999]}, {"abc": [0.75249, 0.992884, 0.567251], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [7.931597686310999, 10.73282743728, 6.229459600887999]}, {"abc": [0.073256, 0.129749, 0.80801], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [0.925117187337, 1.474009052807, 8.555220565975]}, {"abc": [0.202903, 0.132748, 0.052707], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [2.131331155991, 1.421980643641, 0.6098760584380001]}, {"abc": [0.220461, 0.12076, 0.418698], "label": "Si", "properties": {"magmom": 0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [2.3931270582339996, 1.324528147317, 4.475622763790001]}, {"abc": [0.41858, 0.754493, 0.906335], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [4.514521141038, 8.216650969384999, 9.718764639847]}, {"abc": [0.530975, 0.589434, 0.604708], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [5.650238754329999, 6.387840488825, 6.5439679229120005]}, {"abc": [0.913699, 0.869741, 0.468366], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [9.618524905245, 9.372076846078, 5.208413063817001]}, {"abc": [0.947112, 0.181857, 0.487518], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [10.042386279009, 1.916168169939, 5.357850512667]}, {"abc": [0.470431, 0.2403, 0.444521], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [5.015124205005, 2.5958817451570004, 4.8103338700060005]}, {"abc": [0.956835, 0.380282, 0.668635], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [10.162454819096999, 4.082326875495001, 7.288814169128001]}, {"abc": [0.882074, 0.022593, 0.247433], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [9.324513760996, 0.174696988703, 2.796398820519]}, {"abc": [0.094507, 0.695927, 0.984191], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [1.1287443482599997, 7.623594726754, 10.468354860503]}, {"abc": [0.87247, 0.305724, 0.242954], "label": "Si", "properties": {"magmom": 0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [9.194385602621999, 3.24340690459, 2.7716794377040004]}, {"abc": [0.442601, 0.97439, 0.55545], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [4.672368943587999, 10.564100360147002, 6.039104404544]}, {"abc": [0.976354, 0.427924, 0.393924], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [10.305935638544002, 4.570774128238, 4.3973274166000005]}, {"abc": [0.69309, 0.563562, 0.152679], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [7.263697384605, 6.04795182273, 1.8039972467460001]}, {"abc": [0.224137, 0.942513, 0.165247], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [2.297300817218, 10.205201849614001, 1.872374970009]}, {"abc": [0.649002, 0.871815, 0.383674], "label": "Si", "properties": {"magmom": 0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [6.817330624158999, 9.414617349519, 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6.709705695141, 7.362106867710001]}, {"abc": [0.334932, 0.042027, 0.07434], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [3.533204195733, 0.42695289672900005, 0.8577013978410001]}, {"abc": [0.983143, 0.244825, 0.755227], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [10.470565178118, 2.619798561796, 8.196525040661]}, {"abc": [0.291001, 0.005173, 0.777182], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [3.220815610645, 0.09812860157200001, 8.264123185845]}, {"abc": [0.369426, 0.109012, 0.494456], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [3.9764568294119993, 1.188563782422, 5.305109266744001]}, {"abc": [0.085024, 0.63213, 0.163987], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [0.8651269004809999, 6.856375715728, 1.80335034903]}, {"abc": [0.80019, 0.554719, 0.887115], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [8.543234906223999, 6.0096476323050005, 9.577615742921001]}, {"abc": [0.673554, 0.52432, 0.525216], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [7.139507346543999, 5.659703106138001, 5.7287927013080004]}, {"abc": [0.127869, 0.444464, 0.31156], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [1.364991006576, 4.832058404193, 3.353633608502]}, {"abc": [0.61549, 0.703184, 0.15152], "label": "N", "properties": {"magmom": -0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [6.433547637823999, 7.56904982953, 1.787795129516]}, {"abc": [0.823204, 0.131493, 0.594555], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [8.766674282530001, 1.393549536313, 6.457627375103]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Triclinic", "hall": "P 1", "number": 1, "point_group": "1", "symbol": "P1", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_Si3N4\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   10.26112018\n_cell_length_b   10.19211129\n_cell_length_c   11.14124337\n_cell_angle_alpha   88.52537781\n_cell_angle_beta   90.55860415\n_cell_angle_gamma   90.00351062\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Si3N4\n_chemical_formula_sum   'Si45 N60'\n_cell_volume   1164.73758716\n_cell_formula_units_Z   15\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n  1  'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n  Si  Si0  1  0.88746100  0.80062600  0.47268900  1.0\n  Si  Si1  1  0.23536400  0.14933700  0.50906900  1.0\n  Si  Si2  1  0.01013600  0.40246700  0.81502600  1.0\n  Si  Si3  1  0.38188800  0.43048500  0.80513900  1.0\n  Si  Si4  1  0.24943800  0.92014200  0.89606500  1.0\n  Si  Si5  1  0.09707100  0.70543500  0.56215500  1.0\n  Si  Si6  1  0.42915600  0.89658200  0.24648200  1.0\n  Si  Si7  1  0.76504100  0.38101100  0.70168600  1.0\n  Si  Si8  1  0.57854100  0.72848200  0.60795900  1.0\n  Si  Si9  1  0.28860900  0.15494700  0.25924500  1.0\n  Si  Si10  1  0.63031500  0.32513000  0.95941000  1.0\n  Si  Si11  1  0.71737000  0.11475600  0.79873400  1.0\n  Si  Si12  1  0.81816500  0.74741200  0.00893700  1.0\n  Si  Si13  1  0.74147500  0.88505100  0.81272600  1.0\n  Si  Si14  1  0.13538600  0.49321900  0.36825400  1.0\n  Si  Si15  1  0.08578900  0.23590300  0.03237700  1.0\n  Si  Si16  1  0.16830400  0.62683400  0.91079100  1.0\n  Si  Si17  1  0.00589500  0.21389400  0.35743400  1.0\n  Si  Si18  1  0.39753800  0.36769400  0.35771300  1.0\n  Si  Si19  1  0.86167500  0.04678400  0.56963500  1.0\n  Si  Si20  1  0.59780000  0.00673000  0.64237400  1.0\n  Si  Si21  1  0.60072600  0.45889000  0.19779600  1.0\n  Si  Si22  1  0.50371700  0.66915700  0.09885000  1.0\n  Si  Si23  1  0.02003600  0.29581000  0.56943600  1.0\n  Si  Si24  1  0.62663800  0.48996500  0.46740300  1.0\n  Si  Si25  1  0.56242300  0.17626700  0.19309800  1.0\n  Si  Si26  1  0.01636000  0.51408400  0.12352000  1.0\n  Si  Si27  1  0.21224300  0.74731300  0.10960700  1.0\n  Si  Si28  1  0.34481900  0.55202000  0.54575100  1.0\n  Si  Si29  1  0.95223100  0.71442500  0.22592300  1.0\n  Si  Si30  1  0.30643300  0.44399800  0.13406600  1.0\n  Si  Si31  1  0.89573700  0.64885600  0.75251900  1.0\n  Si  Si32  1  0.19683200  0.19094000  0.78245800  1.0\n  Si  Si33  1  0.88056700  0.03080200  0.07977100  1.0\n  Si  Si34  1  0.64371200  0.99282100  0.39726200  1.0\n  Si  Si35  1  0.35492500  0.70741100  0.73833300  1.0\n  Si  Si36  1  0.75391400  0.28229000  0.39392500  1.0\n  Si  Si37  1  0.83341800  0.29476100  0.13231000  1.0\n  Si  Si38  1  0.67068200  0.72287100  0.32866500  1.0\n  Si  Si39  1  0.37123400  0.89605100  0.50270000  1.0\n  Si  Si40  1  0.37594600  0.18361600  0.98486800  1.0\n  Si  Si41  1  0.14469600  0.89735700  0.33765700  1.0\n  Si  Si42  1  0.13206100  0.93830600  0.67209200  1.0\n  Si  Si43  1  0.48511200  0.94361900  0.88251000  1.0\n  Si  Si44  1  0.61811400  0.58057400  0.84054200  1.0\n  N  N45  1  0.51773000  0.98398500  0.50952500  1.0\n  N  N46  1  0.33584000  0.26476700  0.84884200  1.0\n  N  N47  1  0.44904100  0.51332800  0.09076300  1.0\n  N  N48  1  0.52415300  0.64780600  0.73313300  1.0\n  N  N49  1  0.17750700  0.76732300  0.68580300  1.0\n  N  N50  1  0.65303500  0.14950100  0.33895000  1.0\n  N  N51  1  0.76524000  0.53711500  0.77106400  1.0\n  N  N52  1  0.62088200  0.84858800  0.92439400  1.0\n  N  N53  1  0.91213000  0.18861000  0.49010800  1.0\n  N  N54  1  0.31208100  0.88090500  0.35793800  1.0\n  N  N55  1  0.26683300  0.44643900  0.28314400  1.0\n  N  N56  1  0.85401900  0.76756300  0.85472500  1.0\n  N  N57  1  0.76576300  0.14618900  0.09751300  1.0\n  N  N58  1  0.38058500  0.78059700  0.13843300  1.0\n  N  N59  1  0.58667600  0.87176300  0.30176900  1.0\n  N  N60  1  0.70593400  0.39934400  0.08589900  1.0\n  N  N61  1  0.97600100  0.97060900  0.64608000  1.0\n  N  N62  1  0.36231700  0.01574200  0.97200000  1.0\n  N  N63  1  0.64837200  0.66113700  0.48111000  1.0\n  N  N64  1  0.18766600  0.58634300  0.48854600  1.0\n  N  N65  1  0.16765800  0.78780200  0.96358500  1.0\n  N  N66  1  0.37324700  0.84782100  0.81661000  1.0\n  N  N67  1  0.02829300  0.56464100  0.83479400  1.0\n  N  N68  1  0.34050400  0.44838300  0.66094400  1.0\n  N  N69  1  0.03245500  0.08614900  0.06599700  1.0\n  N  N70  1  0.13341600  0.08815900  0.33142700  1.0\n  N  N71  1  0.70461400  0.37350500  0.55677900  1.0\n  N  N72  1  0.83800300  0.73796600  0.33461300  1.0\n  N  N73  1  0.84139000  0.87429000  0.09730100  1.0\n  N  N74  1  0.73026400  0.11274800  0.64227200  1.0\n  N  N75  1  0.40379900  0.73931900  0.57073400  1.0\n  N  N76  1  0.08143000  0.34570600  0.43111800  1.0\n  N  N77  1  0.17800900  0.56138800  0.06874500  1.0\n  N  N78  1  0.33447300  0.21730500  0.40272700  1.0\n  N  N79  1  0.17026200  0.02585600  0.80145400  1.0\n  N  N80  1  0.25639000  0.99494900  0.56822000  1.0\n  N  N81  1  0.68812200  0.43009100  0.33727000  1.0\n  N  N82  1  0.79293700  0.94410200  0.46326100  1.0\n  N  N83  1  0.45660100  0.48410000  0.44921900  1.0\n  N  N84  1  0.53928600  0.43667600  0.87335400  1.0\n  N  N85  1  0.08883300  0.27553600  0.87646100  1.0\n  N  N86  1  0.66788900  0.85379700  0.67186400  1.0\n  N  N87  1  0.30944600  0.58326600  0.85002700  1.0\n  N  N88  1  0.62882900  0.70912300  0.97292800  1.0\n  N  N89  1  0.98124800  0.36138800  0.07295500  1.0\n  N  N90  1  0.48741100  0.32515000  0.23634500  1.0\n  N  N91  1  0.93707400  0.36786100  0.68226800  1.0\n  N  N92  1  0.16066300  0.22509900  0.62940200  1.0\n  N  N93  1  0.53117500  0.21040700  0.03113200  1.0\n  N  N94  1  0.90797700  0.63615900  0.09009500  1.0\n  N  N95  1  0.93028500  0.68712300  0.60029000  1.0\n  N  N96  1  0.05541300  0.82464100  0.44913200  1.0\n  N  N97  1  0.42390400  0.06442700  0.21466100  1.0\n  N  N98  1  0.60869500  0.63194700  0.21549100  1.0\n  N  N99  1  0.25492700  0.25770500  0.10024200  1.0\n  N  N100  1  0.55095300  0.05997300  0.78480200  1.0\n  N  N101  1  0.87864400  0.27623000  0.28022800  1.0\n  N  N102  1  0.02418600  0.55827100  0.27119000  1.0\n  N  N103  1  0.10388400  0.80886000  0.21171200  1.0\n  N  N104  1  0.73739400  0.27609000  0.83832000  1.0\n", "composition": {"N": 60.0, "Si": 45.0}, "description": "", "elements": ["N", "Si"], "formula": "Si3N4", "identifiers": {"materials_project_id": "mp-1245263"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 1.9940999999999995, "density": 2.9999791747299067, "energy_above_hull": 0.3865726003333343, "formation_energy_per_atom": -0.9343708625238096, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0014842, "volume": 1164.7375871600716}, "record_id": "mp-1245263", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 10.261120179871348, "alpha": 88.52537780979723, "b": 10.192111287634862, "beta": 90.55860414564388, "c": 11.1412433655255, "gamma": 90.00351061767483, "matrix": [[10.261003, 0.001235, -0.049023], [-0.001182, 10.191149, 0.140047], [-0.055413, 0.133641, 11.140304]], "pbc": [true, true, true], "volume": 1164.7375871600716}, "properties": {}, "sites": [{"abc": [0.887461, 0.800626, 0.472689], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [9.079100527894001, 8.223565504257998, 5.334518426275]}, {"abc": [0.235364, 0.149337, 0.509069], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [2.386685153261, 1.5902387829819997, 5.680559366443]}, {"abc": [0.010136, 0.402467, 0.815026], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [0.058366774676, 4.210534572209, 9.135504806725]}, {"abc": [0.381888, 0.430485, 0.805139], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [3.873429912987, 4.495207990043999, 9.011060059627]}, {"abc": [0.249438, 0.920142, 0.896065], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [2.5087428086249997, 9.497363301753, 10.09907143136]}, {"abc": [0.097071, 0.705435, 0.562155], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [0.9640613030280001, 7.264440033855, 6.356612938932]}, {"abc": [0.429156, 0.896582, 0.246482], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [4.388852936478001, 9.17067086134, 2.8504095152940003]}, {"abc": [0.765041, 0.381011, 0.701686], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [7.810755114803, 3.9776587159999997, 7.8328501951180005]}, {"abc": [0.578541, 0.728482, 0.607959], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [5.901861038832, 7.506031352671999, 6.846507982747001]}, {"abc": [0.288609, 0.154947, 0.259245], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [2.9468691242880003, 1.614090157263, 2.895619493982]}, {"abc": [0.630315, 0.32513, 0.95941], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [6.414116015955, 3.442443225204999, 10.702752609505]}, {"abc": [0.71737, 0.114756, 0.798734], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [7.316539833376, 1.277125057088, 8.879043179158002]}, {"abc": [0.818165, 0.747412, 0.008937], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [8.393814852530001, 7.619191839779999, 0.164124802417]}, {"abc": [0.741475, 0.885051, 0.812726], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [7.5621954833050005, 9.12921585059, 9.141614117176]}, {"abc": [0.135386, 0.493219, 0.368254], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [1.368207108398, 5.075849353155, 4.164898322631001]}, {"abc": [0.085789, 0.235903, 0.032377], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [0.87820824232, 2.4085554666189997, 0.389521495902]}, {"abc": [0.168304, 0.626834, 0.910791], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [1.6757572694410001, 6.510085567737, 10.22602407467]}, {"abc": [0.005895, 0.213894, 0.357434], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [0.04042929973500001, 2.227600741725, 4.011589642369]}, {"abc": [0.397538, 0.367694, 0.357713], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [4.0588820458370005, 3.795520422869, 4.017037500996]}, {"abc": [0.861675, 0.046784, 0.569635], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [8.810029277082, 0.553973474476, 6.310217134363]}, {"abc": [0.5978, 0.00673, 0.642374], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [6.098423768078, 0.155172219504, 7.127878208606]}, {"abc": [0.600726, 0.45889, 0.197796], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [6.15254841045, 4.703791916456, 2.238324347116]}, {"abc": [0.503717, 0.669157, 0.09885], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [5.162373129527, 6.833311194738, 1.170238762288]}, {"abc": [0.020036, 0.29581, 0.569436], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [0.17368565162000005, 3.0907685266260003, 6.384135226786]}, {"abc": [0.626638, 0.489965, 0.467403], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [6.403455056845001, 5.056544422038, 5.244909964193]}, {"abc": [0.562423, 0.176267, 0.193098], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [5.760115603201, 1.822863663006, 2.148284423612]}, {"abc": [0.01636, 0.514084, 0.12352], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [0.16041774803199998, 5.255634183435999, 1.447244255748]}, {"abc": [0.212243, 0.747313, 0.109607], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [2.1708690830719997, 7.630888241828999, 1.31530945565]}, {"abc": [0.344819, 0.55202, 0.545751], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [3.5072946056539998, 5.699078631835999, 6.1402367314070005]}, {"abc": [0.952231, 0.714425, 0.225923], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [9.757481626144001, 7.312180205253, 2.5702227582540003]}, {"abc": [0.306433, 0.443998, 0.134066], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [3.1363561274050005, 4.543144932763, 1.540694319011]}, {"abc": [0.895737, 0.648856, 0.752519], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [9.148693761072002, 6.714261802418, 8.430249047057002]}, {"abc": [0.196832, 0.19094, 0.782458], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [1.976109706262, 2.0507095471579997, 8.733911266276]}, {"abc": [0.880567, 0.030802, 0.079771], "label": "Si", "properties": {"magmom": 0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [9.031043870313999, 0.32565594795399994, 0.849818882037]}, {"abc": [0.643712, 0.992821, 0.397262], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [6.581943769508, 10.171872216590998, 4.533104356859001]}, {"abc": [0.354925, 0.707411, 0.738333], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [3.600137083444, 7.308440798067, 8.306925373274]}, {"abc": [0.753914, 0.28229, 0.393925], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [7.713751582937, 2.9304350659249994, 4.391018994808]}, {"abc": [0.833418, 0.294761, 0.13231], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [8.544024496721999, 3.022664582329, 1.4743973653930003]}, {"abc": [0.670682, 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[0.187666, 0.586343, 0.488546], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [1.897876532074, 6.041030421602999, 5.515466585787]}, {"abc": [0.167658, 0.787802, 0.963585], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [1.666012923405, 8.157589085112999, 10.8367400384]}, {"abc": [0.373247, 0.847821, 0.81661], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [3.783635652389, 8.749863673384, 9.197720749345999]}, {"abc": [0.028293, 0.564641, 0.834794], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [0.24338871229499998, 5.865938209317999, 9.377548207764]}, {"abc": [0.340504, 0.448383, 0.660944], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [3.456757686934, 4.658287701611, 7.409219253384999]}, {"abc": [0.032455, 0.086149, 0.065997], "label": "N", 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"xyz": [1.702617360492, 0.370819736128, 8.923715503222]}, {"abc": [0.25639, 0.994949, 0.56822], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [2.598155754592, 10.215927637071, 6.456914154513]}, {"abc": [0.688122, 0.430091, 0.33727], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [7.041624396294, 4.429044395298999, 3.7837894795510003]}, {"abc": [0.792937, 0.944102, 0.463261], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [8.109542325454001, 9.684374093693998, 5.254214873586999]}, {"abc": [0.456601, 0.4841, 0.449219], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [4.659719452156, 4.994133209514, 5.0498490244530005]}, {"abc": [0.539286, 0.436676, 0.873354], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [5.484703947624, 4.567612100847999, 9.76414680581]}, {"abc": [0.088833, 0.275536, 0.876461], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [0.862622662554, 2.9252692641199998, 9.798275114177]}, {"abc": [0.667889, 0.853797, 0.671864], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [6.814971844781, 8.791785862492, 7.571598992668001]}, {"abc": [0.309446, 0.583266, 0.850027], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [3.1274343677750003, 6.058131336750999, 9.536073870452]}, {"abc": [0.628829, 0.709123, 0.972928], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [6.397665212837, 7.357577826989999, 10.907197154826]}, {"abc": [0.981248, 0.361388, 0.072955], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [10.064118855713, 3.6939205752469992, 0.815248462852]}, {"abc": [0.487411, 0.32515, 0.236345], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [4.987844820448, 3.3458394320799996, 2.654597081477]}, {"abc": [0.937074, 0.367861, 0.682268], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [9.577077796835999, 3.8412625264669997, 7.606252580237]}, {"abc": [0.160663, 0.225099, 0.629402], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [1.613420404945, 2.378329780238, 7.035377875612]}, {"abc": [0.531175, 0.210407, 0.031132], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [5.448414449935, 2.14910560038, 0.350247021232]}, {"abc": [0.907977, 0.636159, 0.090095], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [9.311010346758001, 6.496352894181, 1.048266091882]}, {"abc": [0.930285, 0.687123, 0.60029], "label": "N", "properties": 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"N", "occu": 1.0}], "xyz": [5.609771264547, 0.716755930014, 8.72432252962]}, {"abc": [0.878644, 0.27623, 0.280228], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [8.999913941908, 2.8536361637579994, 3.1174365273099998]}, {"abc": [0.024186, 0.558271, 0.27119], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [0.23248529076599997, 5.725694915878999, 3.098137550219]}, {"abc": [0.103884, 0.80886, 0.211712], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [1.0532663660760002, 8.271634480272, 2.4667217515360003]}, {"abc": [0.737394, 0.27609, 0.83832], "label": "N", "properties": {"magmom": 0.0}, "species": [{"element": "N", "occu": 1.0}], "xyz": [7.519621881642001, 2.92661893212, 9.341655959448]}], "symmetry": {"angle_tolerance": 5.0, "crystal_system": "Triclinic", "hall": "P 1", "number": 1, "point_group": "1", "symbol": "P1", "symprec": 0.1, "version": "2.7.0"}}}
{"cif": "# generated using pymatgen\ndata_Si3N4\n_symmetry_space_group_name_H-M   'P 1'\n_cell_length_a   11.18101368\n_cell_length_b   10.83422249\n_cell_length_c   10.05271226\n_cell_angle_alpha   87.83659384\n_cell_angle_beta   86.79562098\n_cell_angle_gamma   91.35743758\n_symmetry_Int_Tables_number   1\n_chemical_formula_structural   Si3N4\n_chemical_formula_sum   'Si45 N60'\n_cell_volume   1214.58445589\n_cell_formula_units_Z   15\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n  1  'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n  Si  Si0  1  0.96859900  0.46442100  0.55552500  1.0\n  Si  Si1  1  0.54808700  0.79805400  0.51092700  1.0\n  Si  Si2  1  0.37359900  0.03687400  0.13255100  1.0\n  Si  Si3  1  0.02179300  0.29406000  0.34733200  1.0\n  Si  Si4  1  0.41126500  0.63437500  0.29344800  1.0\n  Si  Si5  1  0.44274600  0.38876100  0.66653500  1.0\n  Si  Si6  1  0.75124500  0.05853300  0.75263400  1.0\n  Si  Si7  1  0.96042000  0.67283100  0.50227300  1.0\n  Si  Si8  1  0.19866900  0.48049400  0.73337100  1.0\n  Si  Si9  1  0.01251200  0.74010900  0.00248000  1.0\n  Si  Si10  1  0.20512500  0.62931000  0.51422100  1.0\n  Si  Si11  1  0.44121800  0.71810400  0.99398800  1.0\n  Si  Si12  1  0.64327200  0.25575900  0.02412900  1.0\n  Si  Si13  1  0.29717600  0.33127600  0.22654900  1.0\n  Si  Si14  1  0.51631400  0.32059600  0.46977800  1.0\n  Si  Si15  1  0.48838400  0.93368400  0.78259400  1.0\n  Si  Si16  1  0.65043500  0.54929000  0.62724700  1.0\n  Si  Si17  1  0.54985900  0.98567900  0.99900500  1.0\n  Si  Si18  1  0.56827100  0.14117500  0.29734200  1.0\n  Si  Si19  1  0.18745200  0.74255900  0.83512500  1.0\n  Si  Si20  1  0.09272500  0.02421000  0.48702100  1.0\n  Si  Si21  1  0.15770900  0.34247700  0.00061200  1.0\n  Si  Si22  1  0.99039300  0.07607700  0.26858800  1.0\n  Si  Si23  1  0.35980700  0.12259100  0.42778200  1.0\n  Si  Si24  1  0.41909200  0.65256300  0.72326000  1.0\n  Si  Si25  1  0.43773600  0.17808700  0.87439200  1.0\n  Si  Si26  1  0.04699800  0.79150300  0.30128200  1.0\n  Si  Si27  1  0.96604000  0.91362800  0.78173900  1.0\n  Si  Si28  1  0.85792100  0.88324700  0.57884000  1.0\n  Si  Si29  1  0.95651000  0.41368900  0.83317300  1.0\n  Si  Si30  1  0.24885500  0.81421200  0.10178000  1.0\n  Si  Si31  1  0.69525400  0.48252200  0.86089400  1.0\n  Si  Si32  1  0.83151600  0.06056400  0.01186100  1.0\n  Si  Si33  1  0.70857000  0.13314200  0.49382900  1.0\n  Si  Si34  1  0.25149200  0.40884900  0.46589000  1.0\n  Si  Si35  1  0.72021700  0.78571900  0.09398700  1.0\n  Si  Si36  1  0.92285100  0.29509100  0.06856700  1.0\n  Si  Si37  1  0.75554600  0.96629400  0.23056100  1.0\n  Si  Si38  1  0.77073600  0.47121000  0.37226200  1.0\n  Si  Si39  1  0.70169600  0.77603000  0.81879800  1.0\n  Si  Si40  1  0.76868200  0.74701800  0.41075800  1.0\n  Si  Si41  1  0.39692000  0.44558800  0.94688500  1.0\n  Si  Si42  1  0.77161200  0.27911100  0.66330000  1.0\n  Si  Si43  1  0.60808200  0.42354300  0.19782900  1.0\n  Si  Si44  1  0.85049600  0.55110300  0.07545800  1.0\n  N  N45  1  0.91283400  0.70587900  0.34213800  1.0\n  N  N46  1  0.64950200  0.92866700  0.78993800  1.0\n  N  N47  1  0.63243900  0.39683300  0.38437400  1.0\n  N  N48  1  0.71517400  0.81376600  0.26346600  1.0\n  N  N49  1  0.75053400  0.50314200  0.20199600  1.0\n  N  N50  1  0.87869800  0.03106800  0.85310500  1.0\n  N  N51  1  0.25638600  0.65002700  0.69182900  1.0\n  N  N52  1  0.68395300  0.40564600  0.70618500  1.0\n  N  N53  1  0.07166100  0.85474800  0.88055600  1.0\n  N  N54  1  0.47723700  0.50896400  0.20361000  1.0\n  N  N55  1  0.00639300  0.94124800  0.61439000  1.0\n  N  N56  1  0.38568100  0.44203900  0.13115300  1.0\n  N  N57  1  0.37272000  0.29966500  0.38727700  1.0\n  N  N58  1  0.47207100  0.80238100  0.67941000  1.0\n  N  N59  1  0.43264400  0.06816700  0.28579200  1.0\n  N  N60  1  0.42369400  0.06964600  0.75711700  1.0\n  N  N61  1  0.44627100  0.33373500  0.82953000  1.0\n  N  N62  1  0.16837500  0.35263000  0.33406700  1.0\n  N  N63  1  0.29326400  0.38878100  0.63299100  1.0\n  N  N64  1  0.24814800  0.95483400  0.15545100  1.0\n  N  N65  1  0.07736600  0.62988400  0.89177000  1.0\n  N  N66  1  0.04573100  0.94450700  0.34256300  1.0\n  N  N67  1  0.91593500  0.35884900  0.68141700  1.0\n  N  N68  1  0.89687100  0.00576300  0.15622800  1.0\n  N  N69  1  0.70082200  0.96108200  0.06529300  1.0\n  N  N70  1  0.85777000  0.71288300  0.04278700  1.0\n  N  N71  1  0.98896900  0.22784500  0.19885700  1.0\n  N  N72  1  0.48217800  0.72833700  0.39507800  1.0\n  N  N73  1  0.70492400  0.07608100  0.33083500  1.0\n  N  N74  1  0.24597100  0.43426800  0.89492100  1.0\n  N  N75  1  0.19035200  0.15224600  0.80608500  1.0\n  N  N76  1  0.58812200  0.26223300  0.18580200  1.0\n  N  N77  1  0.30221800  0.56130000  0.40493200  1.0\n  N  N78  1  0.84651000  0.81135900  0.74325000  1.0\n  N  N79  1  0.83776400  0.47614800  0.92536900  1.0\n  N  N80  1  0.97756900  0.46099700  0.11449900  1.0\n  N  N81  1  0.25204000  0.24506600  0.09069900  1.0\n  N  N82  1  0.54287600  0.16209200  0.47360600  1.0\n  N  N83  1  0.13297200  0.14928900  0.71859800  1.0\n  N  N84  1  0.61365400  0.73774300  0.99133500  1.0\n  N  N85  1  0.77866500  0.02299500  0.58440200  1.0\n  N  N86  1  0.43592300  0.59600100  0.88744700  1.0\n  N  N87  1  0.09821100  0.75544400  0.14106400  1.0\n  N  N88  1  0.10707800  0.72817400  0.45222400  1.0\n  N  N89  1  0.73897300  0.59431600  0.48198600  1.0\n  N  N90  1  0.36821700  0.71811300  0.15149900  1.0\n  N  N91  1  0.35462000  0.17413800  0.03349800  1.0\n  N  N92  1  0.79520100  0.21576400  0.02604200  1.0\n  N  N93  1  0.09122900  0.46871200  0.10735200  1.0\n  N  N94  1  0.12369100  0.48511700  0.55859700  1.0\n  N  N95  1  0.29973100  0.78807700  0.93193000  1.0\n  N  N96  1  0.05636100  0.53652400  0.79814400  1.0\n  N  N97  1  0.02272800  0.30068400  0.93141800  1.0\n  N  N98  1  0.58214900  0.14068400  0.93436500  1.0\n  N  N99  1  0.91419200  0.40589900  0.40748900  1.0\n  N  N100  1  0.68259400  0.62545600  0.77049400  1.0\n  N  N101  1  0.49390100  0.54432600  0.63108100  1.0\n  N  N102  1  0.00950200  0.14904800  0.42484300  1.0\n  N  N103  1  0.61418100  0.41274700  0.99615600  1.0\n  N  N104  1  0.24023200  0.05443000  0.49509300  1.0\n", "composition": {"N": 60.0, "Si": 45.0}, "description": "", "elements": ["N", "Si"], "formula": "Si3N4", "identifiers": {"materials_project_id": "mp-1245287"}, "inchi": null, "material_class": "crystal", "metadata": {"source_endpoint": "/materials/summary"}, "names": [], "properties": {"band_gap": 0.18189999999999973, "density": 2.876859232439788, "energy_above_hull": 0.6257231337619054, "formation_energy_per_atom": -0.6952203290952379, "is_stable": false, "ordering": "NM", "theoretical": true, "total_magnetization": 0.0003264, "volume": 1214.5844558901292}, "record_id": "mp-1245287", "smiles": null, "source_name": "materials-project", "structure": {"@class": "Structure", "@module": "pymatgen.core.structure", "charge": 0.0, "lattice": {"a": 11.18101368348313, "alpha": 87.83659384472863, "b": 10.83422249035061, "beta": 86.79562097531888, "c": 10.052712257596404, "gamma": 91.35743758044889, "matrix": [[11.175867, -0.135752, 0.310862], [-0.130453, 10.831793, 0.188731], [0.285261, 0.207958, 10.046512]], "pbc": [true, true, true], "volume": 1214.584455890129}, "properties": {}, "sites": [{"abc": [0.968599, 0.464421, 0.555525], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [10.922818104645001, 5.014548753354998, 5.9698398408890005]}, {"abc": [0.548087, 0.798054, 0.510927], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [6.166986424914, 8.676203181464, 5.454031187092]}, {"abc": [0.373599, 0.036874, 0.132551], "label": "Si", "properties": {"magmom": 0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [4.2082940422220005, 0.37625976449199994, 1.4547722113439998]}, {"abc": [0.021793, 0.29406, 0.347332], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [0.304274934003, 3.2544690742999998, 3.55174795941]}, {"abc": [0.411265, 0.634375, 0.293448], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [4.597196089808, 6.876613497279, 3.195701741931]}, {"abc": [0.442746, 0.388761, 0.666535], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [5.087491812684, 4.289486309011, 6.907356035263]}, {"abc": [0.751245, 0.058533, 0.752634], "label": "Si", "properties": {"magmom": 0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [8.60287552644, 0.688550589801, 7.805927027421]}, {"abc": [0.96042, 0.672831, 0.502273], "label": "Si", "properties": {"magmom": -0.001}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [10.78903225995, 7.262038868676999, 5.471633871277]}, {"abc": [0.198669, 0.480494, 0.733371], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [2.3668185820720002, 5.330152198072, 7.520263307744]}, {"abc": [0.012512, 0.740109, 0.00248], "label": "Si", "properties": {"magmom": 0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [0.043990455807, 8.015524692252999, 0.16848636678300002]}, {"abc": [0.205125, 0.62931, 0.514221], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [2.357041537626, 6.895645894548, 5.348663320512]}, {"abc": [0.441218, 0.718104, 0.993988], "label": "Si", "properties": {"magmom": 0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [5.120860875762, 7.925165411039999, 10.258798765796]}, {"abc": [0.643272, 0.255759, 0.024129], "label": "Si", "properties": {"magmom": 0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [7.1626408506659995, 2.688020903925, 0.49065076034099997]}, {"abc": [0.297176, 0.331276, 0.226549], "label": "Si", "properties": {"magmom": 0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [3.342609097853, 3.595083498458, 2.430930023556]}, {"abc": [0.516314, 0.320596, 0.469778], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [5.8624432263080015, 3.5002329438239994, 4.940639120679999]}, {"abc": [0.488384, 0.933684, 0.782594], "label": "Si", "properties": {"magmom": 0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [5.55955629711, 10.209919393696, 8.19037515414]}, {"abc": [0.650435, 0.54929, 0.627247], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [7.376447630242, 5.9919387564759985, 6.607508088424]}, {"abc": [0.549859, 0.985679, 0.999005], "label": "Si", "properties": {"magmom": 0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [6.301543435471, 10.809777515269, 10.393474172367]}, {"abc": [0.568271, 0.141175, 0.297342], "label": "Si", "properties": {"magmom": 0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [6.417324489944, 1.5138690996189998, 3.1905479296309998]}, {"abc": [0.187452, 0.742559, 0.835125], "label": "Si", "properties": {"magmom": 0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [2.236298164282, 8.191469319132999, 8.588508940253]}, {"abc": [0.092725, 0.02421, 0.487021], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [1.172052097926, 0.35093001744799995, 4.926256177212]}, {"abc": [0.157709, 0.342477, 0.000612], "label": "Si", "properties": {"magmom": 0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [1.718032236354, 3.688357929388999, 0.119810227189]}, {"abc": [0.990393, 0.076077, 0.268588], "label": "Si", "properties": {"magmom": 0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [11.135193654318, 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[0.857921, 0.883247, 0.57884], "label": "Si", "properties": {"magmom": 0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [9.637909248856, 9.571058588999, 6.248714133539]}, {"abc": [0.95651, 0.413689, 0.833173], "label": "Si", "properties": {"magmom": 0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [10.873533336206, 4.524410459591, 8.745901092855002]}, {"abc": [0.248855, 0.814212, 0.10178], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [2.703987848829, 8.806759243396, 1.253560599342]}, {"abc": [0.695254, 0.482522, 0.860894], "label": "Si", "properties": {"magmom": 0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [7.952699276086, 5.31122609539, 8.956176810258]}, {"abc": [0.831516, 0.060564, 0.011861], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [9.288394949601, 0.545603341058, 0.38907870990800003]}, {"abc": [0.70857, 0.133142, 0.493829], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [8.042385461233001, 1.448672480148, 5.2066544845900005]}, {"abc": [0.251492, 0.408849, 0.46589], "label": "Si", "properties": {"magmom": 0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [2.890205812257, 4.491312746893, 4.835911262403]}, {"abc": [0.720217, 0.785719, 0.093987], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [7.973360828039, 8.432520014528999, 1.316419152987]}, {"abc": [0.922851, 0.295091, 0.068567], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [10.294724021580999, 3.085344815397, 1.031431315387]}, {"abc": [0.755546, 0.966294, 0.230561], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [8.383595718621, 10.412076708988, 2.733574026798]}, {"abc": [0.770736, 0.47121, 0.372262], "label": "Si", "properties": {"magmom": 0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [8.658364100364, 5.0768350870539996, 4.0684591190859996]}, {"abc": [0.701696, 0.77603, 0.818798], "label": "Si", "properties": {"magmom": 0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [7.97439686512, 8.480815280882, 8.590655472458]}, {"abc": [0.768682, 0.747018, 0.410758], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [8.610410295978, 8.072614636573999, 4.506624654138]}, {"abc": [0.39692, 0.445588, 0.946885], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [4.647906200261, 4.969546606273999, 9.720375128988]}, {"abc": [0.771612, 0.279111, 0.6633], "label": "Si", "properties": {"magmom": -0.0}, "species": [{"element": "Si", "occu": 1.0}], "xyz": [8.776235841621, 3.056463245199, 6.956393157285]}, {"abc": [0.608082, 0.423543, 0.197829], "label": "Si", "properties": {"magmom": 0.0}, "species": [{"element": "Si", "occu": 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